19
  Marvin  02260917012D          

 11 11  0  0  0  0            999 V2000
    4.2365    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
157

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwDoAAAgCIAiDSCAACAAAkIAAIiAEGiMgJJzaCFRKAcUEl4BEJmYfKyDCOAAABAAAIQAAAAAIAABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-dihydroxybenzoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2,3-dihydroxybenzoic acid

>  <PUBCHEM_IUPAC_NAME>
2,3-dihydroxybenzoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-dihydroxybenzoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3-dihydroxybenzoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)

>  <PUBCHEM_NIST_INCHIKEY>
GLDQAMYCGOIJDV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.2

>  <PUBCHEM_EXACT_MASS>
154.026609

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H6O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.12014

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C(=C1)O)O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C(=C1)O)O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
77.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.026609

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
13

>  <PUBCHEM_BONDANNOTATIONS>
5  6  8
5  8  8
6  7  8
7  9  8
8  10  8
9  10  8

$$$$
36
  Marvin  02260917012D          

 12 11  0  0  1  0            999 V2000
    4.2365    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
36

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
186

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAICCAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAADLAAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-3-isopropyl-butanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-3-isopropylbutanedioic acid

>  <PUBCHEM_IUPAC_NAME>
2-hydroxy-3-propan-2-ylbutanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxy-3-propan-2-yl-butanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-3-isopropyl-succinic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)

>  <PUBCHEM_NIST_INCHIKEY>
RNQHMTFBUSSBJQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0

>  <PUBCHEM_EXACT_MASS>
176.068473

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H12O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
176.16718

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(C(=O)O)O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(C(C(=O)O)O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
94.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
176.068473

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
6  13  3
8  15  3

$$$$
39
  Marvin  02260917012D          

  9  9  0  0  0  0            999 V2000
    3.5146   -0.6348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047   -1.3022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5870    1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6172    1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  2  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
39

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
169

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADgSggAICCAAABAAIAICQCAIAAAAAAAAAAAFAAAAAABQAAAQCAAAEIAAAAAACAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4,4-dimethyltetrahydrofuran-2,3-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
4,4-dimethyltetrahydrofuran-2,3-dione

>  <PUBCHEM_IUPAC_NAME>
4,4-dimethyloxolane-2,3-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,4-dimethyloxolane-2,3-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4,4-dimethyltetrahydrofuran-2,3-quinone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H8O3/c1-6(2)3-9-5(8)4(6)7/h3H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
HRTOQFBQOFIFEE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.6

>  <PUBCHEM_EXACT_MASS>
128.047344

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H8O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
128.12592

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(COC(=O)C1=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(COC(=O)C1=O)C

>  <PUBCHEM_CACTVS_TPSA>
43.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
128.047344

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
45
  Marvin  02260917012D          

  8  7  0  0  0  0            999 V2000
    3.5220   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
45

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
103

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEAQIAAAAQAABIAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxypropanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxypropanedioic acid

>  <PUBCHEM_IUPAC_NAME>
2-hydroxypropanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxypropanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxymalonic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)

>  <PUBCHEM_NIST_INCHIKEY>
ROBFUDYVXSDBQM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.1

>  <PUBCHEM_EXACT_MASS>
120.005873

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H4O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
120.06086

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(=O)O)(C(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(=O)O)(C(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
94.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
120.005873

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
49
  Marvin  02260917012D          

  8  7  0  0  0  0            999 V2000
    3.0791   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
49

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
115

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQSAgAACCAAAAgAIAICQCAIAAAAAAAAAAAFAAAAAABAAAAAAQAAEAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methyl-2-oxo-butanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-2-oxobutanoic acid

>  <PUBCHEM_IUPAC_NAME>
3-methyl-2-oxobutanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-2-oxo-butanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-keto-3-methyl-butyric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)

>  <PUBCHEM_NIST_INCHIKEY>
QHKABHOOEWYVLI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.7

>  <PUBCHEM_EXACT_MASS>
116.047344

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H8O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
116.11522

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(=O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
54.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
116.047344

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

$$$$
51
  Marvin  02260917012D          

 10  9  0  0  0  0            999 V2000
    2.0930   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
51

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
171

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACASAgAAACAAAAgAIAICQCAIAAAAAAAAAAAFAAAAAABIAAAAAQAAEAAAAAACLJgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-oxopentanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-oxopentanedioic acid

>  <PUBCHEM_IUPAC_NAME>
2-oxopentanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-oxopentanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ketoglutaric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
KPGXRSRHYNQIFN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.9

>  <PUBCHEM_EXACT_MASS>
146.021523

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H6O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
146.09814

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CC(=O)O)C(=O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CC(=O)O)C(=O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
91.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
146.021523

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

$$$$
58
  Marvin  02260917012D          

  7  6  0  0  0  0            999 V2000
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
58

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
95.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACASAgAACCAAAAgAIAICQCAIAAAAAAAAAAAFAAAAAABAAAAAAQAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-oxobutanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-oxobutanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-oxobutanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-oxobutanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ketobutyric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)

>  <PUBCHEM_NIST_INCHIKEY>
TYEYBOSBBBHJIV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.1

>  <PUBCHEM_EXACT_MASS>
102.031694

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H6O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
102.08864

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
54.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
102.031694

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

$$$$
70
  Marvin  02260917012D          

  9  8  0  0  0  0            999 V2000
    3.7935   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
70

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
126

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQSAgAACCAAAAgAIAICQCAIAAAAAAAAAAAFAAAAAABIAAAAAQAAEAAAAAACIAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methyl-2-oxo-pentanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-2-oxopentanoic acid

>  <PUBCHEM_IUPAC_NAME>
4-methyl-2-oxopentanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-2-oxo-pentanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-keto-4-methyl-valeric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)

>  <PUBCHEM_NIST_INCHIKEY>
BKAJNAXTPSGJCU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.9

>  <PUBCHEM_EXACT_MASS>
130.062994

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H10O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
130.1418

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(=O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC(=O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
54.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
130.062994

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

$$$$
71
  Marvin  02260917012D          

 11 10  0  0  0  0            999 V2000
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
71

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
183

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACASAgAAACAAAAgAIAICQCAIAAAAAAAAAAAFAAAAAABIAAAAAQAAEAAAAAAGITgAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-oxohexanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-oxohexanedioic acid

>  <PUBCHEM_IUPAC_NAME>
2-oxohexanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-oxohexanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ketoadipic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)

>  <PUBCHEM_NIST_INCHIKEY>
FGSBNBBHOZHUBO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.5

>  <PUBCHEM_EXACT_MASS>
160.037173

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H8O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
160.12472

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CC(=O)C(=O)O)CC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CC(=O)C(=O)O)CC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
91.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
160.037173

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

$$$$
72
  Marvin  02260917012D          

 11 11  0  0  0  0            999 V2000
    2.0930   -1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
72

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
157

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwDoAAAgCIAiDSCAACAAAkIAAIiAEGiMgJJjKCFRKAcQEkwBEJmYfK7DTOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,4-dihydroxybenzoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3,4-dihydroxybenzoic acid

>  <PUBCHEM_IUPAC_NAME>
3,4-dihydroxybenzoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,4-dihydroxybenzoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4-dihydroxybenzoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)

>  <PUBCHEM_NIST_INCHIKEY>
YQUVCSBJEUQKSH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.1

>  <PUBCHEM_EXACT_MASS>
154.026609

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H6O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.12014

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C(=O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C(=O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
77.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.026609

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
12

>  <PUBCHEM_BONDANNOTATIONS>
5  6  8
5  8  8
6  7  8
7  9  8
8  10  8
9  10  8

$$$$
76
  Marvin  02260917012D          

 21 24  0  0  1  0            999 V2000
    7.5784    1.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -1.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -0.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269   -0.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414   -0.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617   -0.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125    0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269    1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -1.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220    1.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8036    0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -1.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    1.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681    0.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -1.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
76

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
508

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGCIAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAAgAEBIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAAAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

>  <PUBCHEM_IUPAC_NAME>
3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
FMGSKLZLMKYGDP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.2

>  <PUBCHEM_EXACT_MASS>
288.20893

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H28O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
288.42442

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.20893

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
21  2  3
3  8  3
4  11  3
5  10  3
6  17  3
7  18  3

$$$$
80
  Marvin  02260917012D          

 12 12  0  0  1  0            999 V2000
    2.0930    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 10  2  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
80

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
255

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAiAAAAAAAAAAAAAAAAGgAACAAADBSggAIACAAAAgCIAqDSCAIAAAAgAAAACAFAAEgBFBYAAQAAUAAE4AAJEYPK7CTAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4,5-dihydroxy-3-oxo-cyclohexene-1-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
4,5-dihydroxy-3-oxo-1-cyclohexenecarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,5-dihydroxy-3-oxo-cyclohexene-1-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4,5-dihydroxy-3-keto-cyclohexene-1-carboxylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)

>  <PUBCHEM_NIST_INCHIKEY>
SLWWJZMPHJJOPH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.4

>  <PUBCHEM_EXACT_MASS>
172.037173

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H8O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
172.13542

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(=O)C=C1C(=O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(C(C(=O)C=C1C(=O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
94.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.037173

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
20

>  <PUBCHEM_BONDANNOTATIONS>
6  1  3
7  2  3

$$$$
86
  Marvin  02260917012D          

 11 11  0  0  0  0            999 V2000
    5.6655    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
86

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
160

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADAyBmAAwzoBAAgCIAiTSSACCAAAkIAAIiAEHTMgKJjqSlZOAcYBmwBEI2cfayDCOAAABAAACEAAAAAIAAAQgAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-hydroxy-benzoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-hydroxybenzoic acid

>  <PUBCHEM_IUPAC_NAME>
2-amino-3-hydroxybenzoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-hydroxy-benzoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-hydroxy-benzoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)

>  <PUBCHEM_NIST_INCHIKEY>
WJXSWCUQABXPFS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.9

>  <PUBCHEM_EXACT_MASS>
153.042593

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H7NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
153.13538

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C(=C1)O)N)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C(=C1)O)N)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
83.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
153.042593

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
10

>  <PUBCHEM_BONDANNOTATIONS>
5  6  8
5  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$
91
  Marvin  02260917012D          

 12 12  0  0  0  0            999 V2000
    1.6500   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
156

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwDoAAAgCIAiDSCAACAAAgIAAIiAEGCIgIJjKCERKAcAAkwBEImAeIyLCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(3-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_NAME>
3-(3-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-hydroxyphenyl)propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)

>  <PUBCHEM_NIST_INCHIKEY>
QVWAEZJXDYOKEH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.4

>  <PUBCHEM_EXACT_MASS>
166.062994

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H10O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
166.1739

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)O)CCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)O)CCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.062994

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
9

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
5  7  8
5  8  8
7  9  8
8  10  8
9  11  8

$$$$
101
  Marvin  02260917012D          

  9  9  0  0  0  0            999 V2000
    1.6500   -1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
101

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
101

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIwBoAAAgCIAihSgAACAAAkIAAIiAEGCMgIJjKCFRKAcQAkwBEImYeKyBCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxybenzaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxybenzaldehyde

>  <PUBCHEM_IUPAC_NAME>
3-hydroxybenzaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-hydroxybenzaldehyde

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxybenzaldehyde

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H

>  <PUBCHEM_NIST_INCHIKEY>
IAVREABSGIHHMO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.4

>  <PUBCHEM_EXACT_MASS>
122.036779

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H6O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
122.12134

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)O)C=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)O)C=O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
122.036779

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  6  8
4  5  8
5  7  8
6  8  8
7  8  8

$$$$
102
  Marvin  02260917012D          

  9  9  0  0  0  0            999 V2000
    3.7934    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
102

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
83

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIwBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgINiKCERKAcAAkwBEImAfAwDAOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(hydroxymethyl)phenol

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(hydroxymethyl)phenol

>  <PUBCHEM_IUPAC_NAME>
3-(hydroxymethyl)phenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(hydroxymethyl)phenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methylolphenol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2

>  <PUBCHEM_NIST_INCHIKEY>
OKVJCVWFVRATSG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.5

>  <PUBCHEM_EXACT_MASS>
124.05243

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H8O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
124.13722

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)O)CO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)O)CO

>  <PUBCHEM_CACTVS_TPSA>
40.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
124.05243

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  6  8
4  7  8
6  8  8
7  9  8
8  9  8

$$$$
107
  Marvin  02260917012D          

 11 11  0  0  0  0            999 V2000
    3.7934    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
107

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
126

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACAmAAwCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkgAAIiAeIyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-phenylpropanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-phenylpropanoic acid

>  <PUBCHEM_IUPAC_NAME>
3-phenylpropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-phenylpropanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-phenylpropionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)

>  <PUBCHEM_NIST_INCHIKEY>
XMIIGOLPHOKFCH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.8

>  <PUBCHEM_EXACT_MASS>
150.06808

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H10O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
150.1745

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
150.06808

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
4  6  8
4  7  8
6  8  8
7  9  8
8  11  8
9  11  8

$$$$
111
  Marvin  02260917012D          

  9  8  0  0  0  0            999 V2000
    6.3799    0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
111

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
123

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACADBgAQBCALAAgAIAACQGAAAAAAAAAAAAIEIAACAAAgAAAAEQAACFgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-ureidopropanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-ureidopropanoic acid

>  <PUBCHEM_IUPAC_NAME>
3-(carbamoylamino)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(aminocarbonylamino)propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-ureidopropionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)

>  <PUBCHEM_NIST_INCHIKEY>
JSJWCHRYRHKBBW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.5

>  <PUBCHEM_EXACT_MASS>
132.053492

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H8N2O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
132.11792

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CNC(=O)N)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CNC(=O)N)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
92.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
132.053492

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

$$$$
119
  Marvin  02260917012D          

  7  6  0  0  0  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
119

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
62.7

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACADBgAQACABAAgAIAACQCAAAAAAAAAAAAIEAAAAAABAAgAAAQAAEEAAAAAAkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-aminobutanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
4-aminobutanoic acid

>  <PUBCHEM_IUPAC_NAME>
4-aminobutanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanylbutanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-aminobutyric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)

>  <PUBCHEM_NIST_INCHIKEY>
BTCSSZJGUNDROE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-3.2

>  <PUBCHEM_EXACT_MASS>
103.063329

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H9NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
103.11976

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CC(=O)O)CN

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CC(=O)O)CN

>  <PUBCHEM_CACTVS_TPSA>
63.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
103.063329

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
126
  Marvin  02260917012D          

  9  9  0  0  0  0            999 V2000
    2.3644   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
126

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
93.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIwBoAAAgCIAihSgAACAAAkIAAIiAEGCMgIJjKCFRKAcQAkwBEImYeIzADOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxybenzaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxybenzaldehyde

>  <PUBCHEM_IUPAC_NAME>
4-hydroxybenzaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-hydroxybenzaldehyde

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxybenzaldehyde

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H

>  <PUBCHEM_NIST_INCHIKEY>
RGHHSNMVTDWUBI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.4

>  <PUBCHEM_EXACT_MASS>
122.036779

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H6O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
122.12134

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
122.036779

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
4

>  <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  5  8
4  7  8
5  8  8
6  7  8
6  8  8

$$$$
127
  Marvin  02260917012D          

 11 11  0  0  0  0            999 V2000
    2.3644   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
127

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
136

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwDoAAAgCIAiDSCAACAAAgIAAIiAEGCIgIJjKCFRKAcAAkwBEImAeIyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-hydroxyphenyl)acetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(4-hydroxyphenyl)acetic acid

>  <PUBCHEM_IUPAC_NAME>
2-(4-hydroxyphenyl)acetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-hydroxyphenyl)ethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-hydroxyphenyl)acetic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)

>  <PUBCHEM_NIST_INCHIKEY>
XQXPVVBIMDBYFF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.8

>  <PUBCHEM_EXACT_MASS>
152.047344

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H8O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.14732

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CC(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CC(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.047344

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
4  6  8
4  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$
135
  Marvin  02260917012D          

 10 10  0  0  0  0            999 V2000
    2.3644   -1.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
135

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
125

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwDoAAAgCIAiDSCAACAAAkIAAIiAEGCMgIJjKCFRKAcQAkwBEImYeI7CTOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxybenzoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxybenzoic acid

>  <PUBCHEM_IUPAC_NAME>
4-hydroxybenzoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-hydroxybenzoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxybenzoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
FJKROLUGYXJWQN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.6

>  <PUBCHEM_EXACT_MASS>
138.031694

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H6O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
138.12074

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
138.031694

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
4  5  8
4  6  8
5  8  8
6  9  8
7  8  8
7  9  8

$$$$
138
  Marvin  02260917012D          

  8  7  0  0  0  0            999 V2000
    2.0930    0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
138

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
72.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACADBgAQACABAAgAIAACQCAAAAAAAAAAAAIEAAAAAABIAgAAAQAAEEAAAAACYEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-aminopentanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
5-aminopentanoic acid

>  <PUBCHEM_IUPAC_NAME>
5-aminopentanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-azanylpentanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-aminovaleric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)

>  <PUBCHEM_NIST_INCHIKEY>
JJMDCOVWQOJGCB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-2.6

>  <PUBCHEM_EXACT_MASS>
117.078979

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H11NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
117.14634

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CCN)CC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CCN)CC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
63.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
117.078979

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
144
  Marvin  02260917012D          

 16 17  0  0  1  0            999 V2000
    2.0930   -0.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443    1.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860    2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -1.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6317    0.0498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734    0.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807    0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3370    1.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
144

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
272

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADCzBngQ8zvLJkgCoAzT3TACCgCAxIiAI2aG+bJgKJvLCkZOEcAhk0BHI2Ae42fKOgEABAAACAAAAgAIAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-(5-hydroxy-1H-indol-3-yl)propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)

>  <PUBCHEM_NIST_INCHIKEY>
LDCYZAJDBXYCGN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-1.2

>  <PUBCHEM_EXACT_MASS>
220.084792

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H12N2O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
220.22458

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
99.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.084792

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
8

>  <PUBCHEM_BONDANNOTATIONS>
10  13  8
12  14  8
13  15  8
14  15  8
4  10  8
4  11  8
9  5  3
6  11  8
6  8  8
8  10  8
8  12  8

$$$$
158
  Marvin  02260917012D          

 25 25  0  0  1  0            999 V2000
    9.8471   -1.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4975   -3.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3950    0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   -3.1799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781   -1.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3950   -1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7275   -1.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0624   -1.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8075   -2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9825   -2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9429   -1.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3950   -0.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1094   -0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3298   -2.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1094    0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8239    0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8239    1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451   -2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5385    2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9320   -2.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5385    3.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474   -2.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343   -2.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2529    3.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496   -2.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 10  2  0  0  0  0
  3 15  1  0  0  0  0
  4 25  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  3  0  0  0
 13 15  1  0  0  0  0
 14 18  2  3  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
158

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
469

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAICCAAAAgCIAKDSCAAAAAAgAAAICAEAAAgAFBYAAQAAUAAE4AAIEAOKyICOgAAAAAAAAAAAAAAAAAAAAIAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxo-cyclopentyl]hept-5-enoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-5-heptenoic acid

>  <PUBCHEM_IUPAC_NAME>
7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxo-cyclopentyl]hept-5-enoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-keto-cyclopentyl]hept-5-enoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)

>  <PUBCHEM_NIST_INCHIKEY>
XEYBRNLFEZDVAW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.8

>  <PUBCHEM_EXACT_MASS>
352.224974

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H32O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
352.46508

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
94.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.224974

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
8  1  3
12  13  1
14  18  1
15  3  3
6  12  3
7  11  3

$$$$
189
  Marvin  02260917012D          

 10  9  0  0  1  0            999 V2000
    2.3645   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
189

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
145

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjhgAYCCABABgAIAACQCAAAAAAAAAAAAIGAAAACAAQAAAADQAABMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-acetoxy-2-amino-propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-acetoxy-2-aminopropanoic acid

>  <PUBCHEM_IUPAC_NAME>
3-acetyloxy-2-aminopropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-acetyloxy-2-azanyl-propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-acetoxy-2-amino-propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)

>  <PUBCHEM_NIST_INCHIKEY>
VZXPDPZARILFQX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-3.5

>  <PUBCHEM_EXACT_MASS>
147.053158

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H9NO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
147.12926

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OCC(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OCC(C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
89.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
147.053158

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
6  5  3

$$$$
190
  Marvin  02260917012D          

 10 11  0  0  0  0            999 V2000
    3.8596    0.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -1.2043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  2  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
190

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
127

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjgAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgB+AAAHAAQAAAACAgBFwQF8L7JkACgAQZhZACAgC2REKABUaAoVBCASABASEAUBAgIAAJAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
7H-purin-6-amine

>  <PUBCHEM_IUPAC_CAS_NAME>
7H-purin-6-amine

>  <PUBCHEM_IUPAC_NAME>
7H-purin-6-amine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7H-purin-6-amine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7H-purin-6-ylamine

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
GFFGJBXGBJISGV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.1

>  <PUBCHEM_EXACT_MASS>
135.054495

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H5N5

>  <PUBCHEM_MOLECULAR_WEIGHT>
135.1267

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(N1)C(=NC=N2)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(N1)C(=NC=N2)N

>  <PUBCHEM_CACTVS_TPSA>
80.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
135.054495

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
8

>  <PUBCHEM_BONDANNOTATIONS>
1  6  8
1  9  8
2  7  8
2  9  8
3  10  8
3  7  8
4  10  8
4  8  8
6  7  8
6  8  8

$$$$
191
  Marvin  02260917012D          

 19 21  0  0  1  0            999 V2000
    4.9011    0.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    1.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648    2.5472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3240    1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.3570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.6849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -1.4335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    1.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160    0.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1183    1.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9025    1.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5709    1.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
191

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
335

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCAAACBzhlwYF8L9MFgCgAQZhZACAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(6-amino-9-purinyl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

>  <PUBCHEM_IUPAC_NAME>
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(6-azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(6-aminopurin-9-yl)-5-methylol-tetrahydrofuran-3,4-diol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)

>  <PUBCHEM_NIST_INCHIKEY>
OIRDTQYFTABQOQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-1.1

>  <PUBCHEM_EXACT_MASS>
267.096754

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H13N5O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
267.24132

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O

>  <PUBCHEM_CACTVS_TPSA>
140

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
267.096754

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
10  20  3
12  22  3
13  23  3
15  17  8
17  18  8
11  5  3
5  15  8
5  16  8
6  16  8
6  17  8
7  15  8
7  19  8
8  18  8
8  19  8

$$$$
196
  Marvin  02260917012D          

 10  9  0  0  0  0            999 V2000
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
196

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
114

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAAACAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGISAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
adipic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
adipic acid

>  <PUBCHEM_IUPAC_NAME>
hexanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
adipic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
WNLRTRBMVRJNCN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.1

>  <PUBCHEM_EXACT_MASS>
146.057909

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H10O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
146.1412

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CCC(=O)O)CC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CCC(=O)O)CC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
74.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
146.057909

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
203
  Marvin  02260917012D          

 12 11  0  0  0  0            999 V2000
    3.5220   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
203

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
199

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjuAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAAAADBgAQBCALAAgAIAACQGAAAAAAAAAAAAICIAACCAAAAACAAAAAIBwIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2-diureidoacetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2,2-diureidoacetic acid

>  <PUBCHEM_IUPAC_NAME>
2,2-bis(carbamoylamino)acetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2-bis(aminocarbonylamino)ethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-diureidoacetic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)

>  <PUBCHEM_NIST_INCHIKEY>
NUCLJNSWZCHRKL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.6

>  <PUBCHEM_EXACT_MASS>
176.054555

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H8N4O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
176.13072

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(=O)O)(NC(=O)N)NC(=O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(=O)O)(NC(=O)N)NC(=O)N

>  <PUBCHEM_CACTVS_TPSA>
148

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
176.054555

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
6

$$$$
204
  Marvin  02260917012D          

 11 11  0  0  1  0            999 V2000
    3.9998    1.6348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128   -1.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -0.3024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544   -0.0724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897    0.9672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5106   -1.1344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697    0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348    0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
204

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
225

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjsAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQAAAAAADBgAQBAALAAAAIAAEQEAAAAAAAAAAAAICIAACAQAAAACAQAAAIFyIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2,5-dioxoimidazolidin-4-yl)urea

>  <PUBCHEM_IUPAC_CAS_NAME>
(2,5-dioxo-4-imidazolidinyl)urea

>  <PUBCHEM_IUPAC_NAME>
(2,5-dioxoimidazolidin-4-yl)urea

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2,5-dioxoimidazolidin-4-yl)urea

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2,5-diketoimidazolidin-4-yl)urea

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)

>  <PUBCHEM_NIST_INCHIKEY>
POJWUDADGALRAB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.2

>  <PUBCHEM_EXACT_MASS>
158.04399

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H6N4O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
158.11544

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1(C(=O)NC(=O)N1)NC(=O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1(C(=O)NC(=O)N1)NC(=O)N

>  <PUBCHEM_CACTVS_TPSA>
113

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
158.04399

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
15

>  <PUBCHEM_BONDANNOTATIONS>
8  12  3

$$$$
205
  Marvin  02260917012D          

  8  7  0  0  1  0            999 V2000
    4.9509   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
205

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
93.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYCCABAAgAIAACQCAAAAAAAAAAAAIGAAAACEBQAAAAAQAAFMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-hydroxy-butanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-hydroxybutanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-amino-3-hydroxybutanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-hydroxy-butanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-hydroxy-butyric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)

>  <PUBCHEM_NIST_INCHIKEY>
AYFVYJQAPQTCCC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-2.9

>  <PUBCHEM_EXACT_MASS>
119.058243

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H9NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
119.11916

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(C(=O)O)N)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(C(=O)O)N)O

>  <PUBCHEM_CACTVS_TPSA>
83.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
119.058243

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  10  3
6  9  3

$$$$
206
  Marvin  02260917012D          

 12 12  0  0  1  0            999 V2000
    3.5220    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
206

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
151

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAACQAAFAAAHAAHAYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_CAS_NAME>
6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_NAME>
6-(hydroxymethyl)oxane-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(hydroxymethyl)oxane-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-methyloltetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2

>  <PUBCHEM_NIST_INCHIKEY>
WQZGKKKJIJFFOK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.6

>  <PUBCHEM_EXACT_MASS>
180.063388

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.15588

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C1C(C(C(C(O1)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
110

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.063388

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  16  3
11  17  3
7  13  3
8  14  3
9  15  3

$$$$
224
  Marvin  02260917012D          

 23 25  0  0  1  0            999 V2000
    6.9923    2.1365    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.9011    0.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    1.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648    2.5472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3240    1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6606    2.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4760    1.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5085    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.3570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.6849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -1.4335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    1.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1183    1.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160    0.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9025    1.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5709    1.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 18  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 20  2  0  0  0  0
 10 21  1  0  0  0  0
 11 19  1  0  0  0  0
 11 23  2  0  0  0  0
 12 22  2  0  0  0  0
 12 23  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
224

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
481

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAIAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
[5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[5-(6-azanylpurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)

>  <PUBCHEM_NIST_INCHIKEY>
UDMBCSSLTHHNCD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-3.5

>  <PUBCHEM_EXACT_MASS>
347.063084

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H14N5O7P

>  <PUBCHEM_MOLECULAR_WEIGHT>
347.221221

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
186

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.063084

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
10  20  8
10  21  8
11  19  8
11  23  8
12  22  8
12  23  8
14  24  3
15  25  3
17  27  3
19  21  8
21  22  8
16  9  3
9  19  8
9  20  8

$$$$
225
  Marvin  02260917012D          

 21 24  0  0  1  0            999 V2000
    2.0920   -1.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5784    1.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -0.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617   -0.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269   -0.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414   -0.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125    0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -1.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269    1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -1.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -1.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681    0.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220    1.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8036    0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    1.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 19  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
225

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
459

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgAIAIAQAAAAAAAAAAAAAAEAAAAAEBIAAAAAQAAEAAAAAAGIyPCPgAAAAAAAAADAAAYAACAAAAAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

>  <PUBCHEM_IUPAC_NAME>
3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
QGXBDMJGAMFCBF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.7

>  <PUBCHEM_EXACT_MASS>
290.22458

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H30O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
290.4403

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.22458

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
20  1  3
3  9  3
4  16  3
5  10  3
6  14  3
7  12  3
8  21  3

$$$$
235
  Marvin  02260917012D          

 12 12  0  0  1  0            999 V2000
    4.2017    0.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364   -0.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    1.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042   -1.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0991   -1.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6538    0.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5342   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496    0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892   -0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781    0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6142   -0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
235

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
232

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAABgCIAIBQAAIACAAgIAAAAAFAAEgREBYAAAQAQAAF4AAHAADCIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1,2-dihydroxyethyl)-4,5-dihydroxy-furan-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(1,2-dihydroxyethyl)-4,5-dihydroxy-3-furanone

>  <PUBCHEM_IUPAC_NAME>
2-(1,2-dihydroxyethyl)-4,5-dihydroxyfuran-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1,2-dihydroxyethyl)-4,5-dihydroxy-furan-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1,2-dihydroxyethyl)-4,5-dihydroxy-furan-3-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2

>  <PUBCHEM_NIST_INCHIKEY>
TYQCGQRIZGCHNB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-1.8

>  <PUBCHEM_EXACT_MASS>
176.032088

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H8O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
176.12412

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C1C(=O)C(=C(O1)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C1C(=O)C(=C(O1)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
107

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
176.032088

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
8

>  <PUBCHEM_BONDANNOTATIONS>
7  13  3
8  14  3

$$$$
236
  Marvin  02260917012D          

  9  8  0  0  1  0            999 V2000
    5.6655   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
236

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
134

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAAGQGAAAAAAAAAAAAIGAAAACABgAwAAAQAAEEAAAAAAnAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4-diamino-4-oxo-butanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2,4-diamino-4-oxobutanoic acid

>  <PUBCHEM_IUPAC_NAME>
2,4-diamino-4-oxobutanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4-bis(azanyl)-4-oxo-butanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-diamino-4-keto-butyric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)

>  <PUBCHEM_NIST_INCHIKEY>
DCXYFEDJOCDNAF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-3.4

>  <PUBCHEM_EXACT_MASS>
132.053492

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H8N2O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
132.11792

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)N)C(=O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C(=O)O)N)C(=O)N

>  <PUBCHEM_CACTVS_TPSA>
106

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
132.053492

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
6  10  3

$$$$
239
  Marvin  02260917012D          

  6  5  0  0  0  0            999 V2000
    2.0930    0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
239

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
52.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACADBgAQACABAAgAIAACQCAAAAAAAAAAAAIEAAAAAAAgAAAAAQAACEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-aminopropanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-aminopropanoic acid

>  <PUBCHEM_IUPAC_NAME>
3-aminopropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-azanylpropanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-aminopropionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)

>  <PUBCHEM_NIST_INCHIKEY>
UCMIRNVEIXFBKS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-3

>  <PUBCHEM_EXACT_MASS>
89.047678

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H7NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
89.09318

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CN)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CN)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
63.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
89.047678

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
240
  Marvin  02260917012D          

  8  8  0  0  0  0            999 V2000
    3.0790    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
240

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
72.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACgmAIwAIAAAACIAihSgAACAAAkAAAIiAEAAMgIIDKAFRCAIQAggAAIiYcIiACOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
benzaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
benzaldehyde

>  <PUBCHEM_IUPAC_NAME>
benzaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
benzaldehyde

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzaldehyde

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H

>  <PUBCHEM_NIST_INCHIKEY>
HUMNYLRZRPPJDN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.5

>  <PUBCHEM_EXACT_MASS>
106.041865

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H6O

>  <PUBCHEM_MOLECULAR_WEIGHT>
106.12194

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C=O

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
106.041865

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
2  3  8
2  4  8
3  5  8
4  6  8
5  7  8
6  7  8

$$$$
243
  Marvin  02260917012D          

  9  9  0  0  0  0            999 V2000
    3.0790    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
243

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
104

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACAmAAwCIAAAgCIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYeIyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
benzoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid

>  <PUBCHEM_IUPAC_NAME>
benzoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
benzoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

>  <PUBCHEM_NIST_INCHIKEY>
WPYMKLBDIGXBTP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.9

>  <PUBCHEM_EXACT_MASS>
122.036779

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H6O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
122.12134

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
122.036779

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  5  8
4  6  8
5  7  8
6  8  8
7  8  8

$$$$
244
  Marvin  02260917012D          

  8  8  0  0  0  0            999 V2000
    3.0790    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
244

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
55.4

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACgmAIwAIAAAgCAAiBCAAACAAAgAAAIiAAACIgINiKAERCAcAAkwAEImAeAwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
phenylmethanol

>  <PUBCHEM_IUPAC_CAS_NAME>
phenylmethanol

>  <PUBCHEM_IUPAC_NAME>
phenylmethanol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
phenylmethanol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
phenylmethanol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2

>  <PUBCHEM_NIST_INCHIKEY>
WVDDGKGOMKODPV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.1

>  <PUBCHEM_EXACT_MASS>
108.057515

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H8O

>  <PUBCHEM_MOLECULAR_WEIGHT>
108.13782

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CO

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
108.057515

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
2  4  8
2  5  8
4  6  8
5  7  8
6  8  8
7  8  8

$$$$
253
  Marvin  02260917012D          

 16 17  0  0  1  0            999 V2000
    5.0067   -1.4296    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160    2.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3577    2.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -0.7621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -2.0970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -1.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5253   -0.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5253   -2.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7815    0.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5888    0.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8451    0.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6524    1.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9087    1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
253

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
298

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAWJAAAAAAAAAAAAWAAAAAAAAHgQQCAAACCjFwASBCALAAggIAACQGAAAAAAAABAAAIEIAACAQBIggAAUQAAMFgIgAAGYyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl)pentanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl)pentanoic acid

>  <PUBCHEM_IUPAC_NAME>
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl)pentanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl)pentanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(2-keto-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl)valeric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)

>  <PUBCHEM_NIST_INCHIKEY>
YBJHBAHKTGYVGT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.3

>  <PUBCHEM_EXACT_MASS>
244.088163

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16N2O3S

>  <PUBCHEM_MOLECULAR_WEIGHT>
244.31064

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2

>  <PUBCHEM_CACTVS_TPSA>
78.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
244.088163

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
7  17  3
8  18  3
9  19  3

$$$$
254
  Marvin  02260917012D          

 14 15  0  0  0  0            999 V2000
    2.0930   -0.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
254

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
175

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAwBoAAAgCAAiBCAAACAAAgIAAIiAAGiIgJJiKCERKAcAEkwBEJmAeAwPAOgAABAAAIQAAAAAIAABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-phenylbenzene-1,2-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
3-phenylbenzene-1,2-diol

>  <PUBCHEM_IUPAC_NAME>
3-phenylbenzene-1,2-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-phenylbenzene-1,2-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-phenylpyrocatechol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H10O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,13-14H

>  <PUBCHEM_NIST_INCHIKEY>
YKOQAAJBYBTSBS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.7

>  <PUBCHEM_EXACT_MASS>
186.06808

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H10O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
186.2066

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=C(C(=CC=C2)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=C(C(=CC=C2)O)O

>  <PUBCHEM_CACTVS_TPSA>
40.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
186.06808

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
10

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
12  14  8
13  14  8
3  5  8
3  6  8
4  7  8
4  8  8
5  9  8
6  10  8
7  12  8
8  13  8
9  11  8

$$$$
261
  Marvin  02260917012D          

  5  4  0  0  0  0            999 V2000
    1.6500    0.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
261

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
24.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAAAIAAgQgAAAAAAAAAAAAAEAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
butanal

>  <PUBCHEM_IUPAC_CAS_NAME>
butanal

>  <PUBCHEM_IUPAC_NAME>
butanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
butanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
butyraldehyde

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3

>  <PUBCHEM_NIST_INCHIKEY>
ZTQSAGDEMFDKMZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.9

>  <PUBCHEM_EXACT_MASS>
72.057515

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H8O

>  <PUBCHEM_MOLECULAR_WEIGHT>
72.10572

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC=O

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
72.057515

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

$$$$
274
  Marvin  02260917012D          

 22 25  0  0  1  0            999 V2000
    2.7309   -0.1860    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405   -1.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    0.2265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7309   -1.0111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1968    0.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -0.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183    0.5284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -0.5986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5092   -1.0111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5584    0.8726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9567    1.1673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9110    0.1037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1599   -0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1599   -1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405    0.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4220   -0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7285    0.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7285   -1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5127   -0.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1268    0.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1725    1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 19  2  0  0  0  0
  9 20  1  0  0  0  0
 10 18  1  0  0  0  0
 10 22  2  0  0  0  0
 11 21  2  0  0  0  0
 11 22  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
274

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
498

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAIAAAAAAAAAAAAAAAAAAWJAAAAsSAAAAAAAAFgB+AAAHgAQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
8-(6-aminopurin-9-yl)-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-9-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
8-(6-amino-9-purinyl)-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-9-ol

>  <PUBCHEM_IUPAC_NAME>
8-(6-aminopurin-9-yl)-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-9-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-(6-azanylpurin-9-yl)-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-9-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-(6-aminopurin-9-yl)-3-hydroxy-3-keto-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-9-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)

>  <PUBCHEM_NIST_INCHIKEY>
IVOMOUWHDPKRLL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.6

>  <PUBCHEM_EXACT_MASS>
329.05252

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H12N5O6P

>  <PUBCHEM_MOLECULAR_WEIGHT>
329.205941

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O1)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O1)O

>  <PUBCHEM_CACTVS_TPSA>
155

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
329.05252

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
10  18  8
10  22  8
11  21  8
11  22  8
13  23  3
14  24  3
15  25  3
18  20  8
20  21  8
16  8  3
8  18  8
8  19  8
9  19  8
9  20  8

$$$$
275
  Marvin  02260917012D          

 12 11  0  0  1  0            999 V2000
    3.5220   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  9  1  0  0  0  0
  5 12  2  0  0  0  0
  6 12  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
275

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
178

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjsAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAUCAAACCjhgAYBCABQAgAoAACQKAAAAAAAAAAAAIGAAAACABAAAAAAQAAGEAAAAABCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-4-guanidinooxy-butanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-4-guanidinooxybutanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-amino-4-(diaminomethylideneamino)oxybutanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-4-[bis(azanyl)methylideneamino]oxy-butanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-4-guanidinooxy-butyric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)

>  <PUBCHEM_NIST_INCHIKEY>
FSBIGDSBMBYOPN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-4.8

>  <PUBCHEM_EXACT_MASS>
176.09094

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H12N4O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
176.17378

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CON=C(N)N)C(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CON=C(N)N)C(C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
137

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
176.09094

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
9  4  3

$$$$
279
  Marvin  02260917012D          

 12 11  0  0  1  0            999 V2000
    2.0930    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.9529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.9529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
279

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
214

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQBCALAAgAIAACQGAAAAAAAAAAAAIGIAACCABgAACAEQAAGFgIQAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ureidobutanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-ureidobutanedioic acid

>  <PUBCHEM_IUPAC_NAME>
2-(carbamoylamino)butanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(aminocarbonylamino)butanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ureidosuccinic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)

>  <PUBCHEM_NIST_INCHIKEY>
HLKXYZVTANABHZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.9

>  <PUBCHEM_EXACT_MASS>
176.043321

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H8N2O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
176.12742

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)NC(=O)N)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C(=O)O)NC(=O)N)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
130

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
176.043321

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
8  9  3

$$$$
286
  Marvin  02260917012D          

  6  5  0  0  0  0            999 V2000
    4.2365   -0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
286

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
52.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAUCAAAAACggAIACAAAAgAIAACQCAIAAAAAAAAAAABAAAABAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminooxyacetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-aminooxyacetic acid

>  <PUBCHEM_IUPAC_NAME>
2-aminooxyacetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyloxyethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminooxyacetic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C2H5NO3/c3-6-1-2(4)5/h1,3H2,(H,4,5)

>  <PUBCHEM_NIST_INCHIKEY>
NQRKYASMKDDGHT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-3.4

>  <PUBCHEM_EXACT_MASS>
91.026943

>  <PUBCHEM_MOLECULAR_FORMULA>
C2H5NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
91.066

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(=O)O)ON

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(=O)O)ON

>  <PUBCHEM_CACTVS_TPSA>
72.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
91.026943

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
288
  Marvin  02260917012D          

 11 10  0  0  1  0            999 V2000
    3.7935   -0.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.5957    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1832    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
>  <PUBCHEM_COMPOUND_CID>
288

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
134

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACAAACBThgAYCCAMAAgAIAACQCAAAAAAAAAAAAAEIAAACEBQAgAAEQAAFIAAQAAAkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxy-4-(trimethylammonio)butanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-4-(trimethylammonio)butanoate

>  <PUBCHEM_IUPAC_NAME>
3-hydroxy-4-(trimethylazaniumyl)butanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-hydroxy-4-(trimethylazaniumyl)butanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-4-(trimethylammonio)butyrate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3

>  <PUBCHEM_NIST_INCHIKEY>
PHIQHXFUZVPYII-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.2

>  <PUBCHEM_EXACT_MASS>
161.105193

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H15NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
161.1989

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+](C)(C)CC(CC(=O)[O-])O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+](C)(C)CC(CC(=O)[O-])O

>  <PUBCHEM_CACTVS_TPSA>
60.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
161.105193

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
6  1  3

$$$$
289
  Marvin  02260917012D          

  8  8  0  0  0  0            999 V2000
    3.5220    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
289

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
62.9

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAACASAkAAwBoAAAgCAACBCAAACAAAgIAAIiAAGiIgJJiKCERKAcAEkwBEJmAeAQAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
benzene-1,2-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
benzene-1,2-diol

>  <PUBCHEM_IUPAC_NAME>
benzene-1,2-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
benzene-1,2-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pyrocatechol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H

>  <PUBCHEM_NIST_INCHIKEY>
YCIMNLLNPGFGHC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.9

>  <PUBCHEM_EXACT_MASS>
110.036779

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H6O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
110.11064

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)O)O

>  <PUBCHEM_CACTVS_TPSA>
40.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
110.036779

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
6

>  <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  5  8
4  6  8
5  7  8
6  8  8
7  8  8

$$$$
295
  Marvin  02260917012D          

 23 26  0  0  1  0            999 V2000
    5.7174    2.4473    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0541    0.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1033    1.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016    2.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9669    0.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9736    3.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663    3.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -1.0230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -2.3509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.8619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920    0.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734   -0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6717    1.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -1.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5 16  1  0  0  0  0
  8 22  2  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 19  1  0  0  0  0
 10 23  1  0  0  0  0
 11 20  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
295

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
616

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAIAAAAAAAAAAAAAAAAAAWJAAAAkQAAAAAAAAEgBgAAAHgAQCCAACBzhlgYFsBfMFxCoQQdxdICAgC0XEKABUAGoVECDWApAyCAeQIAPAALTAGDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-9-(3,9-dihydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl)-3H-purin-6-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-9-(3,9-dihydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl)-3H-purin-6-one

>  <PUBCHEM_IUPAC_NAME>
2-amino-9-(3,9-dihydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl)-3H-purin-6-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-9-(3,9-dihydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl)-3H-purin-6-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-9-(3,9-dihydroxy-3-keto-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl)-3H-purin-6-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)

>  <PUBCHEM_NIST_INCHIKEY>
ZOOGRGPOEVQQDX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-3.4

>  <PUBCHEM_EXACT_MASS>
345.047434

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H12N5O7P

>  <PUBCHEM_MOLECULAR_WEIGHT>
345.205341

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C(C(C(O2)N3C=NC4=C3NC(=NC4=O)N)O)OP(=O)(O1)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2C(C(C(O2)N3C=NC4=C3NC(=NC4=O)N)O)OP(=O)(O1)O

>  <PUBCHEM_CACTVS_TPSA>
171

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.047434

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
6

>  <PUBCHEM_BONDANNOTATIONS>
10  19  8
10  23  8
11  20  8
11  21  8
12  22  8
12  23  8
15  18  3
19  21  8
21  22  8
14  3  3
16  5  3
17  9  3
9  19  8
9  20  8

$$$$
303
  Marvin  02260917012D          

 29 32  0  0  1  0            999 V2000
    5.8269    1.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594   -2.5196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -2.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    2.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0002    1.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414   -0.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414   -0.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269   -1.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -0.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617   -1.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269    0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -0.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -2.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8036   -0.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -2.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -0.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    0.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5784    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681   -0.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -2.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856    1.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0274    1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6420    1.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4493    2.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 25  1  0  0  0  0
  4 29  1  0  0  0  0
  5 29  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 23  1  0  0  0  0
 11 17  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 24  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 25  1  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
303

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
637

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAEBIAAAAAQAAEAAAAAAGI6PSPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid

>  <PUBCHEM_IUPAC_NAME>
4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)valeric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)

>  <PUBCHEM_NIST_INCHIKEY>
BHQCQFFYRZLCQQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.6

>  <PUBCHEM_EXACT_MASS>
408.287574

>  <PUBCHEM_MOLECULAR_FORMULA>
C24H40O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
408.5714

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C

>  <PUBCHEM_CACTVS_TPSA>
98

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.287574

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
29

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
11

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  23  3
11  33  3
12  34  3
14  37  3
16  40  3
21  50  3
25  58  3
6  20  3
7  30  3
8  31  3
9  32  3

$$$$
304
  Marvin  02260917012D          

 28 31  0  0  1  0            999 V2000
    2.0920   -3.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414   -0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414   -1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269   -1.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220   -0.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269   -0.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617   -1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220   -1.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8036   -0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5784    0.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -2.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -3.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681   -0.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -1.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -2.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0274    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6420    1.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4493    1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    2.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5128    2.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1546    3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
 12 17  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
304

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
591

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGCIAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_NAME>
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3

>  <PUBCHEM_NIST_INCHIKEY>
HVYWMOMLDIMFJA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
8.7

>  <PUBCHEM_EXACT_MASS>
386.354866

>  <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

>  <PUBCHEM_MOLECULAR_WEIGHT>
386.65354

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.354866

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
13  43  3
2  14  3
22  59  3
3  29  3
4  30  3
5  31  3
6  32  3
8  18  3

$$$$
311
  Marvin  02260917012D          

 13 12  0  0  0  0            999 V2000
    3.9345   -0.8254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    1.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720   -0.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095    0.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845    0.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
311

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
227

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESAgAAACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABABYAAAAAQAAFIAABAADLJgAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
citric acid

>  <PUBCHEM_IUPAC_CAS_NAME>
citric acid

>  <PUBCHEM_IUPAC_NAME>
2-hydroxypropane-1,2,3-tricarboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxypropane-1,2,3-tricarboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
citric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

>  <PUBCHEM_NIST_INCHIKEY>
KRKNYBCHXYNGOX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-1.7

>  <PUBCHEM_EXACT_MASS>
192.027003

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H8O7

>  <PUBCHEM_MOLECULAR_WEIGHT>
192.12352

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(=O)O)C(CC(=O)O)(C(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(=O)O)C(CC(=O)O)(C(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
132

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
192.027003

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
314
  Marvin  02260917012D          

 21 22  0  0  1  0            999 V2000
    5.6850   -2.7033    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1496   -0.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847   -2.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -0.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001   -2.0359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533    0.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1700   -3.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3524   -2.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0176   -3.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    0.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    1.8775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    3.1150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697   -1.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147   -0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8947   -1.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822   -0.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796   -2.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    1.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    1.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    1.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    2.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6 19  2  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
314

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
531

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzPAIAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCCAACBThgAYBAANABxCoQCJmdICAAAEAAgAIAAAYABCDEAIAgAAOQAAHFgITAADwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
[5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[5-(4-azanyl-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)

>  <PUBCHEM_NIST_INCHIKEY>
IERHLVCPSMICTF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-3.4

>  <PUBCHEM_EXACT_MASS>
323.051851

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H14N3O8P

>  <PUBCHEM_MOLECULAR_WEIGHT>
323.196521

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
175

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.051851

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
16  10  3
10  18  8
10  19  8
11  19  8
11  21  8
13  22  3
14  23  3
15  24  3
18  20  8
20  21  8

$$$$
325
  Marvin  02260917012D          

 11 11  0  0  0  0            999 V2000
    1.6500   -1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
325

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
101

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCgmAIyAIAAAgCAAiBCAAACAAAgAAAIiAAACIgINiKAERCAcAAkwAEImAeAwPAOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-isopropylphenyl)methanol

>  <PUBCHEM_IUPAC_CAS_NAME>
(4-isopropylphenyl)methanol

>  <PUBCHEM_IUPAC_NAME>
(4-propan-2-ylphenyl)methanol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-propan-2-ylphenyl)methanol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-isopropylphenyl)methanol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
OIGWAXDAPKFNCQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.3

>  <PUBCHEM_EXACT_MASS>
150.104465

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H14O

>  <PUBCHEM_MOLECULAR_WEIGHT>
150.21756

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC=C(C=C1)CO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC=C(C=C1)CO

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
150.104465

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
3  6  8
3  7  8
6  9  8
7  10  8
8  10  8
8  9  8

$$$$
328
  Marvin  02260917012D          

 12 12  0  0  1  0            999 V2000
    1.6500    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
328

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
160

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIwDoAAAgCIAiDSCAICAAAgIAAIiAFGCIgJNjKCFRKAcAAkwBEJmAeI6KSOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-2-(4-hydroxyphenyl)acetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-2-(4-hydroxyphenyl)acetic acid

>  <PUBCHEM_IUPAC_NAME>
2-hydroxy-2-(4-hydroxyphenyl)acetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxy-2-(4-hydroxyphenyl)ethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-2-(4-hydroxyphenyl)acetic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)

>  <PUBCHEM_NIST_INCHIKEY>
YHXHKYRQLYQUIH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.3

>  <PUBCHEM_EXACT_MASS>
168.042259

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H8O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
168.14672

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C(C(=O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C(C(=O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
77.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.042259

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
6  5  3
5  7  8
5  8  8
7  9  8
8  10  8
9  11  8

$$$$
335
  Marvin  02260917012D          

  8  8  0  0  0  0            999 V2000
    3.0791    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
335

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
70.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwCAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methylphenol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methylphenol

>  <PUBCHEM_IUPAC_NAME>
2-methylphenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methylphenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylphenol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3

>  <PUBCHEM_NIST_INCHIKEY>
QWVGKYWNOKOFNN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2

>  <PUBCHEM_EXACT_MASS>
108.057515

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H8O

>  <PUBCHEM_MOLECULAR_WEIGHT>
108.13782

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1O

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
108.057515

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
2  3  8
2  4  8
3  6  8
4  7  8
6  8  8
7  8  8

$$$$
338
  Marvin  02260917012D          

 10 10  0  0  0  0            999 V2000
    2.0930   -0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
338

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
133

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwDoAAAgCIAiDSCAACAAAkIAAIiAEGCMgIJzaCFRKAcUAl4BEImYeIyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxybenzoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxybenzoic acid

>  <PUBCHEM_IUPAC_NAME>
2-hydroxybenzoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxybenzoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxybenzoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
YGSDEFSMJLZEOE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.3

>  <PUBCHEM_EXACT_MASS>
138.031694

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H6O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
138.12074

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
138.031694

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
4

>  <PUBCHEM_BONDANNOTATIONS>
4  5  8
4  6  8
5  7  8
6  8  8
7  9  8
8  9  8

$$$$
339
  Marvin  02260917012D          

  7  6  0  0  0  0            999 V2000
    2.8075   -0.2215    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -0.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.1910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
339

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
86.9

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBCMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAgQCCAAAADJAAQAAABAABAAQAAAAIAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminoethylphosphonic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-aminoethylphosphonic acid

>  <PUBCHEM_IUPAC_NAME>
2-aminoethylphosphonic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanylethylphosphonic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminoethylphosphonic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)

>  <PUBCHEM_NIST_INCHIKEY>
QQVDJLLNRSOCEL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-4.8

>  <PUBCHEM_EXACT_MASS>
125.02418

>  <PUBCHEM_MOLECULAR_FORMULA>
C2H8NO3P

>  <PUBCHEM_MOLECULAR_WEIGHT>
125.063581

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CP(=O)(O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CP(=O)(O)O)N

>  <PUBCHEM_CACTVS_TPSA>
83.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
125.02418

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
340
  Marvin  02260917012D          

  9  9  0  0  0  0            999 V2000
    3.5220    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
340

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
92.9

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGiIgJJiKCERKAcAEkwBEJmAeAwDAOAAABAAAIQAAAAAIAABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methylbenzene-1,2-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
3-methylbenzene-1,2-diol

>  <PUBCHEM_IUPAC_NAME>
3-methylbenzene-1,2-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methylbenzene-1,2-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methylpyrocatechol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3

>  <PUBCHEM_NIST_INCHIKEY>
PGSWEKYNAOWQDF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.8

>  <PUBCHEM_EXACT_MASS>
124.05243

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H8O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
124.13722

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=CC=C1)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=CC=C1)O)O

>  <PUBCHEM_CACTVS_TPSA>
40.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
124.05243

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
19

>  <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  5  8
4  6  8
5  8  8
6  9  8
8  9  8

$$$$
342
  Marvin  02260917012D          

  8  8  0  0  0  0            999 V2000
    3.0791    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
342

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
70.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwBAOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methylphenol

>  <PUBCHEM_IUPAC_CAS_NAME>
3-methylphenol

>  <PUBCHEM_IUPAC_NAME>
3-methylphenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methylphenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methylphenol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3

>  <PUBCHEM_NIST_INCHIKEY>
RLSSMJSEOOYNOY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2

>  <PUBCHEM_EXACT_MASS>
108.057515

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H8O

>  <PUBCHEM_MOLECULAR_WEIGHT>
108.13782

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC=C1)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC=C1)O

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
108.057515

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
9

>  <PUBCHEM_BONDANNOTATIONS>
2  3  8
2  4  8
3  5  8
4  7  8
5  8  8
7  8  8

$$$$
346
  Marvin  02260917012D          

 19 20  0  0  1  0            999 V2000
    3.5220   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
346

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
279

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAACAAACBSwkAMwDoAABgCAACBCAAACCAAgIAAIiAAGCIgdNiKGMRqieCClwBEPuAfAYAwAAQAAAAAAAAACAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(hydroxymethyl)-6-(4-hydroxyphenoxy)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(hydroxymethyl)-6-(4-hydroxyphenoxy)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_NAME>
2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-hydroxyphenoxy)-6-methylol-tetrahydropyran-3,4,5-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2

>  <PUBCHEM_NIST_INCHIKEY>
BJRNKVDFDLYUGJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.7

>  <PUBCHEM_EXACT_MASS>
272.089603

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H16O7

>  <PUBCHEM_MOLECULAR_WEIGHT>
272.25124

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
120

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.089603

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
11  13  3
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
8  2  3
9  3  3
12  4  3
10  5  3

$$$$
359
  Marvin  02260917012D          

  9  9  0  0  0  0            999 V2000
    3.5220    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
359

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
63.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAACASAkAAwBoAAAgCAACBCAAACAAAgIAAAiAAGCIgIJyKCERKAcAAlwBUImAeAYAQAAAAACAAAAAAAAAAQAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
benzene-1,3,5-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
benzene-1,3,5-triol

>  <PUBCHEM_IUPAC_NAME>
benzene-1,3,5-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
benzene-1,3,5-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
phloroglucinol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H

>  <PUBCHEM_NIST_INCHIKEY>
QCDYQQDYXPDABM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.2

>  <PUBCHEM_EXACT_MASS>
126.031694

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H6O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
126.11004

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C=C(C=C1O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=C(C=C1O)O)O

>  <PUBCHEM_CACTVS_TPSA>
60.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
126.031694

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_BONDANNOTATIONS>
4  7  8
4  8  8
5  7  8
5  9  8
6  8  8
6  9  8

$$$$
370
  Marvin  02260917012D          

 12 12  0  0  0  0            999 V2000
    3.5220    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
370

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
169

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwDoAAAgCIAiDSCAACAAAkIAAAiAEGiMgJJzKCFRKAcQElwBUJmYfK7DTOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,4,5-trihydroxybenzoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3,4,5-trihydroxybenzoic acid

>  <PUBCHEM_IUPAC_NAME>
3,4,5-trihydroxybenzoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,4,5-trihydroxybenzoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,5-trihydroxybenzoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)

>  <PUBCHEM_NIST_INCHIKEY>
LNTHITQWFMADLM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.7

>  <PUBCHEM_EXACT_MASS>
170.021523

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H6O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
170.11954

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C=C(C(=C1O)O)O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=C(C(=C1O)O)O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
98

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.021523

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
14

>  <PUBCHEM_BONDANNOTATIONS>
6  10  8
6  11  8
7  8  8
7  9  8
8  10  8
9  11  8

$$$$
378
  Marvin  02260917012D          

 14 14  0  0  0  0            999 V2000
    3.0790    1.6005    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    2.3150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4915    0.8861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.5245    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.1120    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3644    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  CHG  2   6  -1   8   1
M  END
>  <PUBCHEM_COMPOUND_CID>
378

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
250

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiOAIAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAECCAACAyBkAAwxoAQQRCBQCRCQ4CCAAAgIgAoiAAGbIoIJiKAkZOAMABkwBEIyAewQAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-nitrophenyl) dihydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
(4-nitrophenyl) dihydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
(4-nitrophenyl) dihydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-nitrophenyl) dihydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-nitrophenyl) dihydrogen phosphate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)

>  <PUBCHEM_NIST_INCHIKEY>
XZKIHKMTEMTJQX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.3

>  <PUBCHEM_EXACT_MASS>
218.993273

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H6NO6P

>  <PUBCHEM_MOLECULAR_WEIGHT>
219.088701

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)O

>  <PUBCHEM_CACTVS_TPSA>
110

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
218.993273

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  14  8
11  13  8
12  14  8
9  11  8
9  12  8

$$$$
379
  Marvin  02260917012D          

 10  9  0  0  0  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
379

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
89.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
octanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
octanoic acid

>  <PUBCHEM_IUPAC_NAME>
octanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
octanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
caprylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
WWZKQHOCKIZLMA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3

>  <PUBCHEM_EXACT_MASS>
144.11503

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H16O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
144.21144

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
144.11503

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
385
  Marvin  02260917012D          

 11 10  0  0  0  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
385

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
125

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAAACAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyCCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
heptanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
heptanedioic acid

>  <PUBCHEM_IUPAC_NAME>
heptanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
heptanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pimelic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)

>  <PUBCHEM_NIST_INCHIKEY>
WLJVNTCWHIRURA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.5

>  <PUBCHEM_EXACT_MASS>
160.073559

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H12O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
160.16778

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CCC(=O)O)CCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CCC(=O)O)CCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
74.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
160.073559

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
397
  Marvin  02260917012D          

 13 14  0  0  0  0            999 V2000
    5.4742    0.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.4804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    1.5859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  0  0  0  0
  7 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
397

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
205

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQAAAADAjBngQ8wPLJkACoAzV3VACCgCAxAiAI2aE4ZJgIIPLAlZGEIAhgkADIyAccicCegAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1H-indol-3-yl)acetamide

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(1H-indol-3-yl)acetamide

>  <PUBCHEM_IUPAC_NAME>
2-(1H-indol-3-yl)acetamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1H-indol-3-yl)ethanamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1H-indol-3-yl)acetamide

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)

>  <PUBCHEM_NIST_INCHIKEY>
ZOAMBXDOGPRZLP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.8

>  <PUBCHEM_EXACT_MASS>
174.079313

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H10N2O

>  <PUBCHEM_MOLECULAR_WEIGHT>
174.1992

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)CC(=O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)CC(=O)N

>  <PUBCHEM_CACTVS_TPSA>
58.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
174.079313

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
2  6  8
2  8  8
4  5  8
4  6  8
4  9  8
5  8  8
6  10  8
9  11  8

$$$$
401
  Marvin  02260917012D          

  7  7  0  0  1  0            999 V2000
    3.7697    0.4614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    0.7165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023    0.9464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048   -0.9906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897   -0.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148   -0.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348    0.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
401

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
92.9

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBDMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAUAAAACCjhgAYAAABQAAAIAAEQEAAAAAAAAAAgAIGAAAACQAQAAAAAAAACMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-aminoisoxazolidin-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
4-amino-3-isoxazolidinone

>  <PUBCHEM_IUPAC_NAME>
4-amino-1,2-oxazolidin-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanyl-1,2-oxazolidin-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-aminoisoxazolidin-3-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)

>  <PUBCHEM_NIST_INCHIKEY>
DYDCUQKUCUHJBH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.5

>  <PUBCHEM_EXACT_MASS>
102.042927

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H6N2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
102.09194

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(=O)NO1)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(C(=O)NO1)N

>  <PUBCHEM_CACTVS_TPSA>
64.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
102.042927

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_BONDANNOTATIONS>
5  4  3

$$$$
403
  Marvin  02260917012D          

  8  8  0  0  0  0            999 V2000
    2.3644   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
403

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
66.9

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAACAyBkAAwxoBAAgCAACRCQACCAAAgIgAIiAAGbIgIJiKCkZOAcABk0BEI2AewQAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-aminophenol

>  <PUBCHEM_IUPAC_CAS_NAME>
4-aminophenol

>  <PUBCHEM_IUPAC_NAME>
4-aminophenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanylphenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-aminophenol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2

>  <PUBCHEM_NIST_INCHIKEY>
PLIKAWJENQZMHA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0

>  <PUBCHEM_EXACT_MASS>
109.052764

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H7NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
109.12588

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1N)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1N)O

>  <PUBCHEM_CACTVS_TPSA>
46.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
109.052764

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
4

>  <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  5  8
4  7  8
5  8  8
6  7  8
6  8  8

$$$$
412
  Marvin  02260917012D          

 11 12  0  0  1  0            999 V2000
    2.1365    1.0877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894   -1.4598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040    0.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4714    1.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040   -0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185   -1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
412

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
125

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAAABgAAAHAAQAAAADCjBGgQ8gJLIEACgAjBnRACCgCAxAiAI2KA4ZJgIIOLA0ZGEIAhgkADIyAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-pyrrolidin-2-ylpyridine

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(2-pyrrolidinyl)pyridine

>  <PUBCHEM_IUPAC_NAME>
3-pyrrolidin-2-ylpyridine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-pyrrolidin-2-ylpyridine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-pyrrolidin-2-ylpyridine

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2

>  <PUBCHEM_NIST_INCHIKEY>
MYKUKUCHPMASKF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.2

>  <PUBCHEM_EXACT_MASS>
148.100048

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H12N2

>  <PUBCHEM_MOLECULAR_WEIGHT>
148.20498

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(NC1)C2=CN=CC=C2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(NC1)C2=CN=CC=C2

>  <PUBCHEM_CACTVS_TPSA>
24.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
148.100048

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
2  11  8
2  9  8
3  7  3
7  8  8
7  9  8
8  10  8

$$$$
421
  Marvin  02260917012D          

 12 11  0  0  1  0            999 V2000
    4.2365   -0.9034    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.3341    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
421

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
128

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQACAAACACEwACACAAAAgQIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
6,8-bis(sulfanyl)octanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
6,8-dimercaptooctanoic acid

>  <PUBCHEM_IUPAC_NAME>
6,8-bis(sulfanyl)octanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,8-bis(sulfanyl)octanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6,8-dimercaptocaprylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
IZFHEQBZOYJLPK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.8

>  <PUBCHEM_EXACT_MASS>
208.059171

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H16O2S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
208.34144

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CCC(=O)O)CC(CCS)S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CCC(=O)O)CC(CCS)S

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.059171

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
6  15  3

$$$$
422
  Marvin  02260917012D          

 17 16  0  0  1  0            999 V2000
    7.8089    0.2063    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2214   -0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3964    0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
422

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
299

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

>  <PUBCHEM_CACTVS_HBOND_DONOR>
7

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgPAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACBSggAIACAAAAxAIQACQCIIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3,4,5-tetrahydroxy-6-phosphonooxy-hexanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic acid

>  <PUBCHEM_IUPAC_NAME>
2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3,4,5-tetrahydroxy-6-phosphonooxy-hexanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3,4,5-tetrahydroxy-6-phosphonooxy-hexanoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)

>  <PUBCHEM_NIST_INCHIKEY>
BIRSGZKFKXLSJQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-4.5

>  <PUBCHEM_EXACT_MASS>
276.024633

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H13O10P

>  <PUBCHEM_MOLECULAR_WEIGHT>
276.135181

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(C(C(=O)O)O)O)O)O)OP(=O)(O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C(C(C(C(=O)O)O)O)O)O)OP(=O)(O)O

>  <PUBCHEM_CACTVS_TPSA>
185

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.024633

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
12  18  3
13  19  3
14  20  3
15  21  3

$$$$
424
  Marvin  02260917012D          

  9  8  0  0  1  0            999 V2000
    5.6655   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
424

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
133

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAACQCAAAAAAAAAAAAIGAAAACABgAAAAAQAAGEAAAAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminobutanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-aminobutanedioic acid

>  <PUBCHEM_IUPAC_NAME>
2-aminobutanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanylbutanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminosuccinic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)

>  <PUBCHEM_NIST_INCHIKEY>
CKLJMWTZIZZHCS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-2.8

>  <PUBCHEM_EXACT_MASS>
133.037508

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H7NO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
133.10268

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)N)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C(=O)O)N)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
101

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
133.037508

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
6  10  3

$$$$
425
  Marvin  02260917012D          

 19 20  0  0  0  0            999 V2000
    2.0930   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  2  0  0  0  0
  4 19  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  2  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  3  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
425

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
331

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAwBoAAAgCIAqBSAAACAAAkIAAIiAEGCMgIJzaCFRKAcUAl4BUImYeI7KTOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-propen-1-one

>  <PUBCHEM_IUPAC_NAME>
1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H

>  <PUBCHEM_NIST_INCHIKEY>
DXDRHHKMWQZJHT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.2

>  <PUBCHEM_EXACT_MASS>
256.073559

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H12O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
256.25338

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
77.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
256.073559

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
57

>  <PUBCHEM_BONDANNOTATIONS>
10  11  1
12  14  8
13  14  8
15  17  8
16  18  8
17  19  8
18  19  8
5  7  8
5  9  8
6  15  8
6  16  8
7  12  8
9  13  8

$$$$
428
  Marvin  02260917012D          

  5  4  0  0  0  0            999 V2000
    2.5838    0.0611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1119    0.0611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3479    0.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659    0.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299    0.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
428

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
12.4

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAQAAAACADBAAQAAABAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAQAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
propane-1,3-diamine

>  <PUBCHEM_IUPAC_CAS_NAME>
propane-1,3-diamine

>  <PUBCHEM_IUPAC_NAME>
propane-1,3-diamine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propane-1,3-diamine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-aminopropylamine

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2

>  <PUBCHEM_NIST_INCHIKEY>
XFNJVJPLKCPIBV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-1.4

>  <PUBCHEM_EXACT_MASS>
74.084398

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H10N2

>  <PUBCHEM_MOLECULAR_WEIGHT>
74.1249

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CN)CN

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CN)CN

>  <PUBCHEM_CACTVS_TPSA>
52

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
74.084398

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
440
  Marvin  02260917012D          

 28 31  0  0  1  0            999 V2000
    1.6500   -3.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994   -0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994   -1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849   -1.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704   -1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8800   -0.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849   -0.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8800   -1.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704   -0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3615   -0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363    0.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994    0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -2.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6573   -3.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9260   -0.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9436    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5853    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -1.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -3.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -2.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1998    1.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0071    1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2634    2.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0707    2.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7125    3.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  2  0  0  0  0
 17 21  1  0  0  0  0
 19 24  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
440

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
630

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGDIAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
17-(1,5-dimethylhexyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
17-(1,5-dimethylhexyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_NAME>
10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-(1,5-dimethylhexyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3

>  <PUBCHEM_NIST_INCHIKEY>
NYOXRYYXRWJDKP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
8.4

>  <PUBCHEM_EXACT_MASS>
384.339216

>  <PUBCHEM_MOLECULAR_FORMULA>
C27H44O

>  <PUBCHEM_MOLECULAR_WEIGHT>
384.63766

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.339216

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_BONDANNOTATIONS>
13  20  3
2  14  3
3  8  3
4  12  3
5  10  3
6  11  3
9  18  3

$$$$
441
  Marvin  02260917012D          

  7  6  0  0  1  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
441

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
69.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAEBQAAAAAQAAFIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxybutanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxybutanoic acid

>  <PUBCHEM_IUPAC_NAME>
3-hydroxybutanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-hydroxybutanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxybutyric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)

>  <PUBCHEM_NIST_INCHIKEY>
WHBMMWSBFZVSSR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.5

>  <PUBCHEM_EXACT_MASS>
104.047344

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H8O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
104.10452

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
104.047344

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
4  8  3

$$$$
454
  Marvin  02260917012D          

  9  8  0  0  0  0            999 V2000
    1.6500    0.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
454

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
59.6

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAAAIAAgQgAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
octanal

>  <PUBCHEM_IUPAC_CAS_NAME>
octanal

>  <PUBCHEM_IUPAC_NAME>
octanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
octanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
caprylaldehyde

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3

>  <PUBCHEM_NIST_INCHIKEY>
NUJGJRNETVAIRJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.7

>  <PUBCHEM_EXACT_MASS>
128.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
128.21204

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC=O

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
128.120115

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

$$$$
457
  Marvin  02260917012D          

 10 10  0  0  0  0            999 V2000
    1.6500    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9529    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3645    1.5222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
M  CHG  1   2   1
M  END
>  <PUBCHEM_COMPOUND_CID>
457

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
136

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjIAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAQAAAADADBmgQ+gJNMEACoAjF3VACCgCA1AiAI2CE4ZNgIIPrA1ZGEIYhggADIycYYAQAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methylpyridin-1-ium-3-carboxamide

>  <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-3-pyridin-1-iumcarboxamide

>  <PUBCHEM_IUPAC_NAME>
1-methylpyridin-1-ium-3-carboxamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methylpyridin-1-ium-3-carboxamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methylpyridin-1-ium-3-carboxamide

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1

>  <PUBCHEM_NIST_INCHIKEY>
LDHMAVIPBRSVRG-UHFFFAOYSA-O

>  <PUBCHEM_XLOGP3_AA>
-0.1

>  <PUBCHEM_EXACT_MASS>
137.071488

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H9N2O+

>  <PUBCHEM_MOLECULAR_WEIGHT>
137.15916

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+]1=CC=CC(=C1)C(=O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+]1=CC=CC(=C1)C(=O)N

>  <PUBCHEM_CACTVS_TPSA>
47

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
137.071488

>  <PUBCHEM_TOTAL_CHARGE>
1

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
2  5  8
2  6  8
4  5  8
4  7  8
6  8  8
7  8  8

$$$$
460
  Marvin  02260917012D          

  9  9  0  0  0  0            999 V2000
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
460

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
83

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAACASAkAIyBoAABgCAACBCAAACCAAgIAAIiAAGiIgNJiKGMRqAcCMkwBELuAeAQAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methoxyphenol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methoxyphenol

>  <PUBCHEM_IUPAC_NAME>
2-methoxyphenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methoxyphenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methoxyphenol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3

>  <PUBCHEM_NIST_INCHIKEY>
LHGVFZTZFXWLCP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.3

>  <PUBCHEM_EXACT_MASS>
124.05243

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H8O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
124.13722

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1O

>  <PUBCHEM_CACTVS_TPSA>
29.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
124.05243

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  5  8
4  6  8
5  7  8
6  8  8
7  8  8

$$$$
464
  Marvin  02260917012D          

 13 13  0  0  0  0            999 V2000
    1.6500    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
464

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
197

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADADBmAQwCILAAgCIAiHSGACCAAAkAAAIiIGIBMgKIDKAlTGEIQhghgCYiYcYiACOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(benzoylamino)acetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[[oxo(phenyl)methyl]amino]acetic acid

>  <PUBCHEM_IUPAC_NAME>
2-(benzoylamino)acetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(phenylcarbonylamino)ethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(benzoylamino)acetic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)

>  <PUBCHEM_NIST_INCHIKEY>
QIAFMBKCNZACKA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.3

>  <PUBCHEM_EXACT_MASS>
179.058243

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H9NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
179.17266

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(=O)NCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(=O)NCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
66.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
179.058243

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
5  8  8
5  9  8
8  10  8
9  11  8

$$$$
469
  Marvin  02260917012D          

 11 10  0  0  1  0            999 V2000
    5.2224    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.5717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
469

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
157

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAACQCAAAAAAAAAAAAIGAAAACABIAgAAAQAAEEAAAAAGYWQEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminohexanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-aminohexanedioic acid

>  <PUBCHEM_IUPAC_NAME>
2-aminohexanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanylhexanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminoadipic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)

>  <PUBCHEM_NIST_INCHIKEY>
OYIFNHCXNCRBQI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-3.1

>  <PUBCHEM_EXACT_MASS>
161.068808

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H11NO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
161.15584

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CC(C(=O)O)N)CC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CC(C(=O)O)N)CC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
101

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
161.068808

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
8  5  3

$$$$
470
  Marvin  02260917012D          

  8  7  0  0  1  0            999 V2000
    4.2365    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.9529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.5222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
470

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
84.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAACQCAAAAAAAAAAAAIGAAAACABAAwAAAQAAEEAAAAAAkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4-diaminobutanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2,4-diaminobutanoic acid

>  <PUBCHEM_IUPAC_NAME>
2,4-diaminobutanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4-bis(azanyl)butanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-diaminobutyric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)

>  <PUBCHEM_NIST_INCHIKEY>
OGNSCSPNOLGXSM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-4.6

>  <PUBCHEM_EXACT_MASS>
118.074228

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H10N2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
118.1344

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CN)C(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CN)C(C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
89.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
118.074228

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
6  11  3

$$$$
471
  Marvin  02260917012D          

 22 24  0  0  1  0            999 V2000
    5.6654    0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
471

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
428

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIwBoAABgCIAqBSAAICCAAkIAAIiAFGiMgNNzaGNRqCeWGl4BULuQfI7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-chromanone

>  <PUBCHEM_IUPAC_NAME>
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-4-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H

>  <PUBCHEM_NIST_INCHIKEY>
CXQWRCVTCMQVQX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.5

>  <PUBCHEM_EXACT_MASS>
304.058303

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H12O7

>  <PUBCHEM_MOLECULAR_WEIGHT>
304.25158

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
128

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.058303

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
998

>  <PUBCHEM_BONDANNOTATIONS>
10  15  8
10  16  8
12  13  8
12  14  8
13  17  8
14  18  8
15  20  8
16  21  8
17  19  8
18  19  8
9  2  3
20  22  8
21  22  8
8  10  3

$$$$
487
  Marvin  02260917012D          

  8  7  0  0  0  0            999 V2000
    4.9509   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
487

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
103

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAAAQIAAAAQAABIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methylpropanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methylpropanedioic acid

>  <PUBCHEM_IUPAC_NAME>
2-methylpropanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methylpropanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylmalonic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)

>  <PUBCHEM_NIST_INCHIKEY>
ZIYVHBGGAOATLY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.1

>  <PUBCHEM_EXACT_MASS>
118.026609

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H6O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
118.08804

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
74.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
118.026609

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
500
  Marvin  02260917012D          

 10  9  0  0  0  0            999 V2000
    1.6500   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
500

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
140

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACADBgAQBCAJAAgAoAACQLAAAAAEAAAAAAAEAAAAAABAAgAAAQAAEAAAAAAAkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-guanidinobutanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
4-guanidinobutanoic acid

>  <PUBCHEM_IUPAC_NAME>
4-(diaminomethylideneamino)butanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[bis(azanyl)methylideneamino]butanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-guanidinobutyric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)

>  <PUBCHEM_NIST_INCHIKEY>
TUHVEAJXIMEOSA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.5

>  <PUBCHEM_EXACT_MASS>
145.085127

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H11N3O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
145.15974

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CC(=O)O)CN=C(N)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CC(=O)O)CN=C(N)N

>  <PUBCHEM_CACTVS_TPSA>
102

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
145.085127

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

$$$$
529
  Marvin  02260917012D          

  9  8  0  0  0  0            999 V2000
    2.8075   -0.2615    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
529

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
145

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAAAACggAIACAAAAxAIQACQCIIAAAAAAAAAAABAAAABAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phosphonooxyacetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-phosphonooxyacetic acid

>  <PUBCHEM_IUPAC_NAME>
2-phosphonooxyacetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phosphonooxyethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phosphonooxyacetic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)

>  <PUBCHEM_NIST_INCHIKEY>
ASCFNMCAHFUBCO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-2

>  <PUBCHEM_EXACT_MASS>
155.982374

>  <PUBCHEM_MOLECULAR_FORMULA>
C2H5O6P

>  <PUBCHEM_MOLECULAR_WEIGHT>
156.031261

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(=O)O)OP(=O)(O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(=O)O)OP(=O)(O)O

>  <PUBCHEM_CACTVS_TPSA>
104

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
155.982374

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
535
  Marvin  02260917012D          

  7  7  0  0  0  0            999 V2000
    3.6020   -0.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.8503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
535

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
106

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiMAAAAAAAAAAAAAAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADIiBgAAACABAAgAIAACQCAAAAAAAAAAAAAGAAAACABAAAAAAQAAEEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-aminocyclopropanecarboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
1-aminocyclopropanecarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
1-aminocyclopropane-1-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-azanylcyclopropane-1-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-aminocyclopropanecarboxylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)

>  <PUBCHEM_NIST_INCHIKEY>
PAJPWUMXBYXFCZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-2.8

>  <PUBCHEM_EXACT_MASS>
101.047678

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H7NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
101.10388

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC1(C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
63.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
101.047678

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
547
  Marvin  02260917012D          

 12 12  0  0  0  0            999 V2000
    3.5220    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
547

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
168

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwDoAAAgCIAiDSCAACAAAgIAAIiAEGiIgJJjKCFRKAcAEkwBEJmAeI7LTOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4-dihydroxyphenyl)acetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(3,4-dihydroxyphenyl)acetic acid

>  <PUBCHEM_IUPAC_NAME>
2-(3,4-dihydroxyphenyl)acetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3,4-dihydroxyphenyl)ethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dihydroxyphenyl)acetic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)

>  <PUBCHEM_NIST_INCHIKEY>
CFFZDZCDUFSOFZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.5

>  <PUBCHEM_EXACT_MASS>
168.042259

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H8O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
168.14672

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1CC(=O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1CC(=O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
77.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.042259

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
28

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
5  7  8
5  8  8
7  9  8
8  10  8
9  11  8

$$$$
568
  Marvin  02260917012D          

 13 15  0  0  0  0            999 V2000
    3.5859    0.9202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819   -0.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898   -0.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2266    0.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450    0.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473   -0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    0.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408    0.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3326   -0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390   -0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5876    0.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    0.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
568

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
170

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgB/AAAGgAAAAAADASAmAAwBsAABECIAqBSAAACCAAkIAAIiAEGCMgMJjKENRqCOSCkwBEIqYeIyOCOgAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
dibenzofuran

>  <PUBCHEM_IUPAC_CAS_NAME>
dibenzofuran

>  <PUBCHEM_IUPAC_NAME>
dibenzofuran

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dibenzofuran

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dibenzofuran

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H

>  <PUBCHEM_NIST_INCHIKEY>
TXCDCPKCNAJMEE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
4.1

>  <PUBCHEM_EXACT_MASS>
168.057515

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H8O

>  <PUBCHEM_MOLECULAR_WEIGHT>
168.19132

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C3=CC=CC=C3O2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C3=CC=CC=C3O2

>  <PUBCHEM_CACTVS_TPSA>
13.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.057515

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
1  4  8
1  5  8
10  12  8
11  13  8
2  3  8
2  4  8
2  6  8
3  5  8
3  7  8
4  8  8
5  9  8
6  10  8
7  11  8
8  12  8
9  13  8

$$$$
586
  Marvin  02260917012D          

 10  9  0  0  0  0            999 V2000
    5.6655   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
586

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
134

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAAAADBgAQDCANAAgAoAACQKAAAAACAAAABAACIAACCAAAACCAAAAAAAAIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[carbamimidoyl(methyl)amino]acetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[carbamimidoyl(methyl)amino]acetic acid

>  <PUBCHEM_IUPAC_NAME>
2-[carbamimidoyl(methyl)amino]acetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[carbamimidoyl(methyl)amino]ethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[amidino(methyl)amino]acetic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)

>  <PUBCHEM_NIST_INCHIKEY>
CVSVTCORWBXHQV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.2

>  <PUBCHEM_EXACT_MASS>
131.069477

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H9N3O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
131.13316

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CC(=O)O)C(=N)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CC(=O)O)C(=N)N

>  <PUBCHEM_CACTVS_TPSA>
90.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
131.069477

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
588
  Marvin  02260917012D          

  8  8  0  0  0  0            999 V2000
    1.6501    1.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476   -0.5560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601    0.7136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998   -0.3261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801   -0.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -0.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1351    0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476   -1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
588

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
151

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjIAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHgAQAAAAAADBgAQDAANAAAAoAAEQNAAAAAEAAAABAACIAACAQAAACCAQAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-methyl-4H-imidazol-5-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-methyl-4H-imidazol-5-one

>  <PUBCHEM_IUPAC_NAME>
2-amino-3-methyl-4H-imidazol-5-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-methyl-4H-imidazol-5-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-methyl-4H-imidazol-5-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)

>  <PUBCHEM_NIST_INCHIKEY>
DDRJAANPRJIHGJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-1.8

>  <PUBCHEM_EXACT_MASS>
113.058912

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H7N3O

>  <PUBCHEM_MOLECULAR_WEIGHT>
113.11788

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CC(=O)N=C1N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CC(=O)N=C1N

>  <PUBCHEM_CACTVS_TPSA>
58.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
113.058912

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

$$$$
594
  Marvin  02260917012D          

  7  6  0  0  1  0            999 V2000
    2.0930   -0.9818    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
594

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
75.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASACABAAgQIAACQCAAAAAAAAAAAAIGAAAACAAAAAAAAQAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-sulfanyl-propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-mercaptopropanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-amino-3-sulfanylpropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-sulfanyl-propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-mercapto-propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)

>  <PUBCHEM_NIST_INCHIKEY>
XUJNEKJLAYXESH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-2.5

>  <PUBCHEM_EXACT_MASS>
121.019749

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H7NO2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
121.15818

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)N)S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C(=O)O)N)S

>  <PUBCHEM_CACTVS_TPSA>
63.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
121.019749

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  8  3

$$$$
596
  Marvin  02260917012D          

 17 18  0  0  1  0            999 V2000
    4.1496   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -0.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847   -2.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001   -2.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533    0.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    0.2492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    1.4867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    2.7242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697   -1.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822   -0.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8947   -1.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796   -2.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    1.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    1.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 15  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
596

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
383

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCAAACBThgAYBAANABgCoACJmdACAAAEAAgAIAAAYABCDEAIAgAAOQAAHFgITAADwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]-2-pyrimidinone

>  <PUBCHEM_IUPAC_NAME>
4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanyl-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amino-1-(3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl)pyrimidin-2-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)

>  <PUBCHEM_NIST_INCHIKEY>
UHDGCWIWMRVCDJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-2.1

>  <PUBCHEM_EXACT_MASS>
243.085521

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H13N3O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
243.21662

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O

>  <PUBCHEM_CACTVS_TPSA>
129

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
243.085521

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
10  19  3
12  21  3
14  16  8
16  17  8
11  6  3
6  14  8
6  15  8
7  15  8
7  17  8
9  18  3

$$$$
597
  Marvin  02260917012D          

  8  8  0  0  0  0            999 V2000
    4.9509   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
597

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
170

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQAAAACADBAAQBAALAAACoADBjVAAAAAAAAgAAAAAQABCAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
6-amino-1H-pyrimidin-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
6-amino-1H-pyrimidin-2-one

>  <PUBCHEM_IUPAC_NAME>
6-amino-1H-pyrimidin-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-azanyl-1H-pyrimidin-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-amino-1H-pyrimidin-2-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)

>  <PUBCHEM_NIST_INCHIKEY>
OPTASPLRGRRNAP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-1.7

>  <PUBCHEM_EXACT_MASS>
111.043262

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H5N3O

>  <PUBCHEM_MOLECULAR_WEIGHT>
111.102

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(NC(=O)N=C1)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(NC(=O)N=C1)N

>  <PUBCHEM_CACTVS_TPSA>
67.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
111.043262

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
9

>  <PUBCHEM_BONDANNOTATIONS>
2  5  8
2  7  8
4  7  8
4  8  8
5  6  8
6  8  8

$$$$
598
  Marvin  02260917012D          

  7  6  0  0  0  0            999 V2000
    2.8075    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
598

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
118

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAMABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAQACAAAAACEQACAAAAAAIYAAAAAAHBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-sulfanylethanesulfonic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-mercaptoethanesulfonic acid

>  <PUBCHEM_IUPAC_NAME>
2-sulfanylethanesulfonic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-sulfanylethanesulfonic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-mercaptoethanesulfonic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)

>  <PUBCHEM_NIST_INCHIKEY>
ZNEWHQLOPFWXOF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.6

>  <PUBCHEM_EXACT_MASS>
141.975835

>  <PUBCHEM_MOLECULAR_FORMULA>
C2H6O3S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
142.19724

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CS(=O)(=O)O)S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CS(=O)(=O)O)S

>  <PUBCHEM_CACTVS_TPSA>
54.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
141.975835

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
601
  Marvin  02260917012D          

 11 10  0  0  1  0            999 V2000
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
601

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
169

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACQAAAACAUQAAAFgCQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-aminopropanoylamino)propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[(2-amino-1-oxopropyl)amino]propanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-(2-aminopropanoylamino)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-azanylpropanoylamino)propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(alanylamino)propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)

>  <PUBCHEM_NIST_INCHIKEY>
DEFJQIDDEAULHB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-3.3

>  <PUBCHEM_EXACT_MASS>
160.084792

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12N2O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
160.17108

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NC(C)C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)NC(C)C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
92.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
160.084792

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
7  5  3
6  9  3

$$$$
602
  Marvin  02260917012D          

  6  5  0  0  1  0            999 V2000
    4.2365   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
602

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
61.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCABAAgAIAACQCAAAAAAAAAAAAIGAAAACAAAAAAAAQAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminopropanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-aminopropanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-aminopropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanylpropanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminopropionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)

>  <PUBCHEM_NIST_INCHIKEY>
QNAYBMKLOCPYGJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-3

>  <PUBCHEM_EXACT_MASS>
89.047678

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H7NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
89.09318

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
63.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
89.047678

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
4  7  3

$$$$
604
  Marvin  02260917012D          

 13 12  0  0  1  0            999 V2000
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
604

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
170

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3,4,5,6-pentahydroxyhexanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2,3,4,5,6-pentahydroxyhexanoic acid

>  <PUBCHEM_IUPAC_NAME>
2,3,4,5,6-pentahydroxyhexanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3,4,5,6-pentahydroxyhexanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3,4,5,6-pentahydroxyhexanoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)

>  <PUBCHEM_NIST_INCHIKEY>
RGHNJXZEOKUKBD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-3.4

>  <PUBCHEM_EXACT_MASS>
196.058303

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O7

>  <PUBCHEM_MOLECULAR_WEIGHT>
196.15528

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(C(C(=O)O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C(C(C(C(=O)O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
139

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.058303

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  16  3
11  17  3
8  14  3
9  15  3

$$$$
607
  Marvin  02260917012D          

 14 13  0  0  1  0            999 V2000
    4.2365   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
607

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
202

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3,4,5-tetrahydroxyhexanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2,3,4,5-tetrahydroxyhexanedioic acid

>  <PUBCHEM_IUPAC_NAME>
2,3,4,5-tetrahydroxyhexanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3,4,5-tetrahydroxyhexanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3,4,5-tetrahydroxyadipic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)

>  <PUBCHEM_NIST_INCHIKEY>
DSLZVSRJTYRBFB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-2.5

>  <PUBCHEM_EXACT_MASS>
210.037567

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H10O8

>  <PUBCHEM_MOLECULAR_WEIGHT>
210.1388

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
156

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.037567

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  16  3
11  17  3
12  18  3
9  15  3

$$$$
608
  Marvin  02260917012D          

 12 12  0  0  1  0            999 V2000
    4.1496   -0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -0.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847   -1.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    1.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    2.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796   -1.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    0.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697   -1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8947   -1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    1.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
608

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
181

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAABgAIAACQCAIAAAAAAAAAAAFAAAABEBYAAAACQAAFIAADAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(1,2-dihydroxyethyl)-3,4-dihydroxy-tetrahydrofuran-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
5-(1,2-dihydroxyethyl)-3,4-dihydroxy-2-tetrahydrofuranone

>  <PUBCHEM_IUPAC_NAME>
5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(1,2-dihydroxyethyl)-3,4-dihydroxy-oxolan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(1,2-dihydroxyethyl)-3,4-dihydroxy-tetrahydrofuran-2-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2

>  <PUBCHEM_NIST_INCHIKEY>
SXZYCXMUPBBULW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-2

>  <PUBCHEM_EXACT_MASS>
178.047738

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H10O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
178.14

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C1C(C(C(=O)O1)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C1C(C(C(=O)O1)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
107

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.047738

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
6

>  <PUBCHEM_BONDANNOTATIONS>
7  1  3
8  2  3
9  3  3
10  4  3

$$$$
611
  Marvin  02260917012D          

 10  9  0  0  1  0            999 V2000
    4.5079    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
611

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
145

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAACQCAAAAAAAAAAAAIGAAAACABIAgAAAQAAEEAAAAACsJgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminopentanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-aminopentanedioic acid

>  <PUBCHEM_IUPAC_NAME>
2-aminopentanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanylpentanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminoglutaric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
WHUUTDBJXJRKMK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-3.7

>  <PUBCHEM_EXACT_MASS>
147.053158

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H9NO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
147.12926

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CC(=O)O)C(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CC(=O)O)C(C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
101

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
147.053158

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
7  13  3

$$$$
612
  Marvin  02260917012D          

  6  5  0  0  1  0            999 V2000
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
612

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
59.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEAAAAAAAQAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxypropanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxypropanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-hydroxypropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxypropanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
lactic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)

>  <PUBCHEM_NIST_INCHIKEY>
JVTAAEKCZFNVCJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.7

>  <PUBCHEM_EXACT_MASS>
90.031694

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H6O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
90.07794

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
90.031694

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
4  7  3

$$$$
614
  Marvin  02260917012D          

  8  8  0  0  1  0            999 V2000
    4.3828    0.4358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413   -0.9233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -0.3463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850    0.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301    0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    0.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697   -0.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
614

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
103

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACALAAgAIAACQCAAAAAAAAAAAAIGIAAACABIAgCAEQAAEEACQAACYEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
pyrrolidine-2-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-pyrrolidinecarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
pyrrolidine-2-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pyrrolidine-2-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
proline

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)

>  <PUBCHEM_NIST_INCHIKEY>
ONIBWKKTOPOVIA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-2.5

>  <PUBCHEM_EXACT_MASS>
115.063329

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H9NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
115.13046

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(NC1)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(NC1)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
49.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
115.063329

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
4  9  3

$$$$
617
  Marvin  02260917012D          

  7  6  0  0  1  0            999 V2000
    2.0930   -0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
617

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
72.6

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjhgAYACABAAgAIAACQCAAAAAAAAAAAAIGAAAACEAQAAAAAQAABMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-hydroxy-propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-hydroxypropanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-amino-3-hydroxypropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-hydroxy-propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-hydroxy-propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)

>  <PUBCHEM_NIST_INCHIKEY>
MTCFGRXMJLQNBG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-3.1

>  <PUBCHEM_EXACT_MASS>
105.042593

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H7NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
105.09258

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)N)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C(=O)O)N)O

>  <PUBCHEM_CACTVS_TPSA>
83.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
105.042593

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  8  3

$$$$
621
  Marvin  02260917012D          

 22 24  0  0  1  0            999 V2000
    6.9923    2.1975    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.9011    0.7418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648    2.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3240    1.7137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6606    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4760    1.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5085    2.8658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.2960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.6239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -1.3725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1183    1.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160    0.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9025    1.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    1.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5709    2.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  4 17  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 19  2  0  0  0  0
  9 20  1  0  0  0  0
 10 18  2  0  0  0  0
 10 22  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
621

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
452

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAIAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCBWAJAyEAeRAgPAALDACCwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
[5-(6-amino-9-purinyl)-3-hydroxy-2-tetrahydrofuranyl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[5-(6-azanylpurin-9-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)

>  <PUBCHEM_NIST_INCHIKEY>
KHWCHTKSEGGWEX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-2.2

>  <PUBCHEM_EXACT_MASS>
331.06817

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H14N5O6P

>  <PUBCHEM_MOLECULAR_WEIGHT>
331.221821

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC1N2C=NC3=C2N=CN=C3N)COP(=O)(O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(C(OC1N2C=NC3=C2N=CN=C3N)COP(=O)(O)O)O

>  <PUBCHEM_CACTVS_TPSA>
166

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
331.06817

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
10  18  8
10  22  8
11  21  8
11  22  8
15  17  3
18  20  8
20  21  8
13  3  3
14  8  3
8  18  8
8  19  8
9  19  8
9  20  8

$$$$
636
  Marvin  02260917012D          

 18 20  0  0  1  0            999 V2000
    4.9010    0.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647    2.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3238    1.7889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -0.2209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -1.5487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.5348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    0.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    1.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    1.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024    1.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5707    2.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -0.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  2  0  0  0  0
  7 17  2  0  0  0  0
  7 18  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
636

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
307

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCAAACBzhlwYF8L9MFgCgAQZhZACAgC0REKABUCAoVBCBWAJAyEAeRAgPAALDACCwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(6-aminopurin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
5-(6-amino-9-purinyl)-2-(hydroxymethyl)-3-tetrahydrofuranol

>  <PUBCHEM_IUPAC_NAME>
5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(6-azanylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(6-aminopurin-9-yl)-2-methylol-tetrahydrofuran-3-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)

>  <PUBCHEM_NIST_INCHIKEY>
OLXZPDWKRNYJJZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.5

>  <PUBCHEM_EXACT_MASS>
251.101839

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H13N5O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
251.24192

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC1N2C=NC3=C2N=CN=C3N)CO)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(C(OC1N2C=NC3=C2N=CN=C3N)CO)O

>  <PUBCHEM_CACTVS_TPSA>
119

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
251.101839

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
10  20  3
12  23  3
14  16  8
16  17  8
4  14  8
4  15  8
9  4  3
5  15  8
5  16  8
6  14  8
6  18  8
7  17  8
7  18  8

$$$$
637
  Marvin  02260917012D          

 16 17  0  0  1  0            999 V2000
    3.7464   -1.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816   -2.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969   -2.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.1794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.6545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115   -1.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4915   -1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764   -2.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
637

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
355

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCAAACBThgAYBAANABgCoACJmdACAAAEAAgAIAAAYABCBEAIAgAAOQAAHFgIDAACwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-amino-1-[4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
4-amino-1-[4-hydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]-2-pyrimidinone

>  <PUBCHEM_IUPAC_NAME>
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amino-1-(4-hydroxy-5-methylol-tetrahydrofuran-2-yl)pyrimidin-2-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)

>  <PUBCHEM_NIST_INCHIKEY>
CKTSBUTUHBMZGZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-1.8

>  <PUBCHEM_EXACT_MASS>
227.090606

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H13N3O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
227.21722

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC1N2C=CC(=NC2=O)N)CO)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(C(OC1N2C=CC(=NC2=O)N)CO)O

>  <PUBCHEM_CACTVS_TPSA>
108

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
227.090606

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
10  21  3
13  15  8
15  16  8
11  5  3
5  13  8
5  14  8
6  14  8
6  16  8
8  17  3

$$$$
638
  Marvin  02260917012D          

 19 21  0  0  1  0            999 V2000
    6.0585    0.5529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0221    2.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4813    1.5248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.7989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -0.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.3238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -1.8127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.5613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.3238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734    0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7896    0.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2757    1.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    1.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7283    1.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 18  2  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
638

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
417

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEABgAAAHgAQCAAACBzhlgYFsBfMFgCoAQdxdACAgC0XEKABUAGoVECBWApAyCAeQIAPAALDAGCwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-9-[4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purin-6-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-9-[4-hydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]-3H-purin-6-one

>  <PUBCHEM_IUPAC_NAME>
2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-9-(4-hydroxy-5-methylol-tetrahydrofuran-2-yl)-3H-purin-6-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)

>  <PUBCHEM_NIST_INCHIKEY>
YKBGVTZYEHREMT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-1.3

>  <PUBCHEM_EXACT_MASS>
267.096754

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H13N5O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
267.24132

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)CO)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)CO)O

>  <PUBCHEM_CACTVS_TPSA>
135

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
267.096754

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
6

>  <PUBCHEM_BONDANNOTATIONS>
13  14  3
15  17  8
17  18  8
12  2  3
10  5  3
5  15  8
5  16  8
6  15  8
6  19  8
7  16  8
7  17  8
8  18  8
8  19  8

$$$$
640
  Marvin  02260917012D          

 16 17  0  0  1  0            999 V2000
    3.7464   -1.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816   -2.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969   -2.3685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.5448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -1.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115   -1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4915   -1.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764   -2.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5 16  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
640

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
343

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCAAACBThgAYBAAPABgCIACFWUACAAAAAAgAIAAAIAECBEAIAgAAOQAAPFyIDAMCwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
1-[4-hydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]pyrimidine-2,4-dione

>  <PUBCHEM_IUPAC_NAME>
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-hydroxy-5-methylol-tetrahydrofuran-2-yl)pyrimidine-2,4-quinone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)

>  <PUBCHEM_NIST_INCHIKEY>
MXHRCPNRJAMMIM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-1.6

>  <PUBCHEM_EXACT_MASS>
228.074622

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H12N2O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
228.20198

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC1N2C=CC(=O)NC2=O)CO)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(C(OC1N2C=CC(=O)NC2=O)CO)O

>  <PUBCHEM_CACTVS_TPSA>
99.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.074622

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
11  12  3
14  15  8
15  16  8
8  2  3
10  6  3
6  13  8
6  14  8
7  13  8
7  16  8

$$$$
649
  Marvin  02260917012D          

  8  8  0  0  0  0            999 V2000
    4.5080   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
649

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
132

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAQAAAACADBgAQBAALAAAAIAAEQEAAAAAAAAAAAAIEIAACAAAgAQAAEAAAIFyIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
hexahydropyrimidine-2,4-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
hexahydropyrimidine-2,4-dione

>  <PUBCHEM_IUPAC_NAME>
1,3-diazinane-2,4-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-diazinane-2,4-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,6-dihydrouracil

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)

>  <PUBCHEM_NIST_INCHIKEY>
OIVLITBTBDPEFK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.1

>  <PUBCHEM_EXACT_MASS>
114.042927

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H6N2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
114.10264

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CNC(=O)NC1=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CNC(=O)NC1=O

>  <PUBCHEM_CACTVS_TPSA>
58.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
114.042927

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

$$$$
660
  Marvin  02260917012D          

 11 12  0  0  0  0            999 V2000
    3.0788   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5306    0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5306   -0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781    0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781   -0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
660

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
165

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAACRAAAAGgAAAAAADASAmAAwDoAABACIAiDSCAACCAAgIAAIiAEGCIgMJjKEMRqCOiCkwBEIqAeIzKDOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
chroman-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2-chromanone

>  <PUBCHEM_IUPAC_NAME>
3,4-dihydrochromen-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,4-dihydrochromen-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
chroman-2-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2

>  <PUBCHEM_NIST_INCHIKEY>
VMUXSMXIQBNMGZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.6

>  <PUBCHEM_EXACT_MASS>
148.05243

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H8O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
148.15862

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(=O)OC2=CC=CC=C21

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(=O)OC2=CC=CC=C21

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
148.05243

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
4  6  8
4  8  8
6  9  8
8  10  8
9  11  8

$$$$
668
  Marvin  02260917012D          

 10  9  0  0  0  0            999 V2000
    2.8075   -0.2615    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  2  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
668

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
158

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACASggAIAAAAAAxAIQIAQAIIAAAAAAAAAAABAAAAAEAAAAAAAQAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3-hydroxy-2-oxo-propyl) dihydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
(3-hydroxy-2-oxopropyl) dihydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
(3-hydroxy-2-oxopropyl) dihydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3-hydroxy-2-oxo-propyl) dihydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-hydroxy-2-keto-propyl) dihydrogen phosphate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)

>  <PUBCHEM_NIST_INCHIKEY>
GNGACRATGGDKBX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.5

>  <PUBCHEM_EXACT_MASS>
169.998024

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H7O6P

>  <PUBCHEM_MOLECULAR_WEIGHT>
170.057841

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(=O)COP(=O)(O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(=O)COP(=O)(O)O)O

>  <PUBCHEM_CACTVS_TPSA>
104

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
169.998024

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
4

$$$$
670
  Marvin  02260917012D          

  6  5  0  0  0  0            999 V2000
    4.9509    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
670

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
44

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACASggAIAAAAAAgAIAIAQAAIAAAAAAAAAAABAAAAAEAAAAAAAQAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-dihydroxypropan-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
1,3-dihydroxy-2-propanone

>  <PUBCHEM_IUPAC_NAME>
1,3-dihydroxypropan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-dihydroxypropan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3-dihydroxyacetone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2

>  <PUBCHEM_NIST_INCHIKEY>
RXKJFZQQPQGTFL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.4

>  <PUBCHEM_EXACT_MASS>
90.031694

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H6O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
90.07794

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(=O)CO)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(=O)CO)O

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
90.031694

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

$$$$
671
  Marvin  02260917012D          

 15 16  0  0  0  0            999 V2000
    4.2364   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884   -0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4358   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4358    0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
671

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
253

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGgAACAAADASAmAAwDsAAAgCIAiDSCAACAAAkIAAIiAEGCMgIJzaCFRKAcUAl4BEImYfKyPCOwQADAAAYAACCAAYAADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,4-dihydroxynaphthalene-2-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
1,4-dihydroxy-2-naphthalenecarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
1,4-dihydroxynaphthalene-2-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,4-dihydroxynaphthalene-2-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,4-dihydroxy-2-naphthoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)

>  <PUBCHEM_NIST_INCHIKEY>
VOJUXHHACRXLTD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.5

>  <PUBCHEM_EXACT_MASS>
204.042259

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H8O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
204.17882

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CC(=C2O)C(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CC(=C2O)C(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
77.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.042259

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
16

>  <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  14  8
13  14  8
5  11  8
5  6  8
5  7  8
6  12  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$
673
  Marvin  02260917012D          

  7  6  0  0  0  0            999 V2000
    2.5838    0.7639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -0.7639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300    0.2546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480    0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1120    0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300   -0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
673

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
70.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACAAAAADBgAQCCAMAAgAIAACQCAAAAAAAAAAAAACIAAACAAAAACAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(dimethylamino)acetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(dimethylamino)acetic acid

>  <PUBCHEM_IUPAC_NAME>
2-(dimethylamino)acetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(dimethylamino)ethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(dimethylamino)acetic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)

>  <PUBCHEM_NIST_INCHIKEY>
FFDGPVCHZBVARC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-2.9

>  <PUBCHEM_EXACT_MASS>
103.063329

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H9NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
103.11976

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
40.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
103.063329

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
675
  Marvin  02260917012D          

 11 12  0  0  0  0            999 V2000
    4.5741    0.5014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.8265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556   -0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
675

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
147

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAAQAAAADAiBHgQ30LbJkACgAyRjZACCgC2xEqAB2aA4dJiIaKLAmZGUIAhokAJIyCcQgIAOiAAAQAAQACAQAACAACAAQAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5,6-dimethyl-1H-benzimidazole

>  <PUBCHEM_IUPAC_CAS_NAME>
5,6-dimethyl-1H-benzimidazole

>  <PUBCHEM_IUPAC_NAME>
5,6-dimethyl-1H-benzimidazole

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,6-dimethyl-1H-benzimidazole

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,6-dimethyl-1H-benzimidazole

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)

>  <PUBCHEM_NIST_INCHIKEY>
LJUQGASMPRMWIW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.4

>  <PUBCHEM_EXACT_MASS>
146.084398

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H10N2

>  <PUBCHEM_MOLECULAR_WEIGHT>
146.1891

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1C)N=CN2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1C)N=CN2

>  <PUBCHEM_CACTVS_TPSA>
28.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
146.084398

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  3  8
2  11  8
2  6  8
3  6  8
3  7  8
4  5  8
4  7  8
5  8  8
6  8  8

$$$$
681
  Marvin  02260917012D          

 11 11  0  0  0  0            999 V2000
    3.5220    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
681

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
119

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADATBmAQwBoBAAgCAAiBCAAACAAAgIAAIiIAGiIgJJiKCkROAcAEk0BEJmAeQ0LAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(2-aminoethyl)benzene-1,2-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
4-(2-aminoethyl)benzene-1,2-diol

>  <PUBCHEM_IUPAC_NAME>
4-(2-aminoethyl)benzene-1,2-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-azanylethyl)benzene-1,2-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2-aminoethyl)pyrocatechol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2

>  <PUBCHEM_NIST_INCHIKEY>
VYFYYTLLBUKUHU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-1

>  <PUBCHEM_EXACT_MASS>
153.078979

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H11NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
153.17844

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1CCN)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1CCN)O)O

>  <PUBCHEM_CACTVS_TPSA>
66.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
153.078979

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
18

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
5  7  8
5  8  8
7  9  8
8  10  8
9  11  8

$$$$
697
  Marvin  02260917012D          

 12 11  0  0  1  0            999 V2000
    2.8075   -0.2063    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
697

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
186

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACBSggAIAAAAAAxAIQAgQgIIAAAAAAAAAAAFAAAABEBQAAAAAQAAFIAABAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2,3-dihydroxy-4-oxo-butyl) dihydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
(2,3-dihydroxy-4-oxobutyl) dihydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
(2,3-dihydroxy-4-oxobutyl) dihydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2,3-dihydroxy-4-oxo-butyl) dihydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2,3-dihydroxy-4-keto-butyl) dihydrogen phosphate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
NGHMDNPXVRFFGS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-3.3

>  <PUBCHEM_EXACT_MASS>
200.008589

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H9O7P

>  <PUBCHEM_MOLECULAR_WEIGHT>
200.083821

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C=O)O)O)OP(=O)(O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C(C=O)O)O)OP(=O)(O)O

>  <PUBCHEM_CACTVS_TPSA>
124

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
200.008589

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
6

>  <PUBCHEM_BONDANNOTATIONS>
9  3  3
11  4  3

$$$$
700
  Marvin  02260917012D          

  4  3  0  0  0  0            999 V2000
    6.8319    0.7451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3752    0.0798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5276    0.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6797    0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
700

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
10

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAAAADhgAYAAABAAgAAAAAAAAAAAAAAAAAAAIAAAAACEAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminoethanol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-aminoethanol

>  <PUBCHEM_IUPAC_NAME>
2-aminoethanol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanylethanol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminoethanol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2

>  <PUBCHEM_NIST_INCHIKEY>
HZAXFHJVJLSVMW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-1.3

>  <PUBCHEM_EXACT_MASS>
61.052764

>  <PUBCHEM_MOLECULAR_FORMULA>
C2H7NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
61.08308

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CO)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CO)N

>  <PUBCHEM_CACTVS_TPSA>
46.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
61.052764

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
4

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
724
  Marvin  02260917012D          

 11 10  0  0  1  0            999 V2000
    2.8075   -0.3341    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -1.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
724

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
182

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACBSggAIACAAAAxAIQACQCIIAAAAAAAAAAAFAAAABEAQAAAAAQAABIAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-3-phosphonooxy-propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-3-phosphonooxypropanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-hydroxy-3-phosphonooxypropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxy-3-phosphonooxy-propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-3-phosphonooxy-propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)

>  <PUBCHEM_NIST_INCHIKEY>
OSJPPGNTCRNQQC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.6

>  <PUBCHEM_EXACT_MASS>
185.992939

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H7O7P

>  <PUBCHEM_MOLECULAR_WEIGHT>
186.057241

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)O)OP(=O)(O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C(=O)O)O)OP(=O)(O)O

>  <PUBCHEM_CACTVS_TPSA>
124

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
185.992939

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  14  3

$$$$
729
  Marvin  02260917012D          

 10  9  0  0  1  0            999 V2000
    2.8075   -0.3894    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -1.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
729

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
149

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACBSggAIAAAAAAxAIQAgQgIIAAAAAAAAAAAFAAAABEAQAAAAAAAAAIAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2-hydroxy-3-oxo-propyl) dihydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
(2-hydroxy-3-oxopropyl) dihydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
(2-hydroxy-3-oxopropyl) dihydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2-hydroxy-3-oxo-propyl) dihydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-hydroxy-3-keto-propyl) dihydrogen phosphate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)

>  <PUBCHEM_NIST_INCHIKEY>
LXJXRIRHZLFYRP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.7

>  <PUBCHEM_EXACT_MASS>
169.998024

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H7O6P

>  <PUBCHEM_MOLECULAR_WEIGHT>
170.057841

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C=O)O)OP(=O)(O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C=O)O)OP(=O)(O)O

>  <PUBCHEM_CACTVS_TPSA>
104

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
169.998024

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
4

>  <PUBCHEM_BONDANNOTATIONS>
9  13  3

$$$$
736
  Marvin  02260917012D          

 12 12  0  0  1  0            999 V2000
    3.5220    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
736

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
181

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAABgAIAACQCAIAAAAAAAAAAAFAAAABEBYAAAACQAAFIAADAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranone

>  <PUBCHEM_IUPAC_NAME>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2

>  <PUBCHEM_NIST_INCHIKEY>
PHOQVHQSTUBQQK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-2

>  <PUBCHEM_EXACT_MASS>
178.047738

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H10O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
178.14

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(=O)O1)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C1C(C(C(C(=O)O1)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
107

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.047738

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  16  3
7  13  3
8  14  3
9  15  3

$$$$
738
  Marvin  02260917012D          

 10  9  0  0  1  0            999 V2000
    4.9509    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
738

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
146

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAAGQGAAAAAAAAAAAAIGAAAACABIAgAAAQAAEEAAAAACcFwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,5-diamino-5-oxo-pentanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2,5-diamino-5-oxopentanoic acid

>  <PUBCHEM_IUPAC_NAME>
2,5-diamino-5-oxopentanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,5-bis(azanyl)-5-oxo-pentanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,5-diamino-5-keto-valeric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
ZDXPYRJPNDTMRX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-3.1

>  <PUBCHEM_EXACT_MASS>
146.069142

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H10N2O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
146.1445

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CC(=O)N)C(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CC(=O)N)C(C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
106

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
146.069142

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
7  13  3

$$$$
740
  Marvin  02260917012D          

 16 16  0  0  1  0            999 V2000
    2.8075    0.7466    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    1.4611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200    0.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.9842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 13  1  0  0  0  0
  6 16  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
740

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
282

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiPAIAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAQCCAACDzxgAcACABABxAAQAAAAIAAAAAAAAAAAIAAAAATEAIAgAADQAAHEAAHAAHwcAUAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
[3-amino-4,5-dihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[3-azanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-amino-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl) dihydrogen phosphate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)

>  <PUBCHEM_NIST_INCHIKEY>
YMJBYRVFGYXULK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-6.2

>  <PUBCHEM_EXACT_MASS>
259.045703

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H14NO8P

>  <PUBCHEM_MOLECULAR_WEIGHT>
259.151021

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OP(=O)(O)O)N)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C1C(C(C(C(O1)OP(=O)(O)O)N)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
163

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
259.045703

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
12  10  3
14  16  3
11  3  3
15  4  3
13  5  3

$$$$
743
  Marvin  02260917012D          

  9  8  0  0  0  0            999 V2000
    6.3799    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
743

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
104

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAAACAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAACIJgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
glutaric acid

>  <PUBCHEM_IUPAC_CAS_NAME>
glutaric acid

>  <PUBCHEM_IUPAC_NAME>
pentanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pentanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
glutaric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)

>  <PUBCHEM_NIST_INCHIKEY>
JFCQEDHGNNZCLN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.3

>  <PUBCHEM_EXACT_MASS>
132.042259

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H8O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
132.11462

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CC(=O)O)CC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CC(=O)O)CC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
74.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
132.042259

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
750
  Marvin  02260917012D          

  5  4  0  0  0  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
750

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
42.9

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAAAADBgAQACABAAgAIAACQCAAAAAAAAAAAAICAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminoacetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-aminoacetic acid

>  <PUBCHEM_IUPAC_NAME>
2-aminoacetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanylethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminoacetic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)

>  <PUBCHEM_NIST_INCHIKEY>
DHMQDGOQFOQNFH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-3.2

>  <PUBCHEM_EXACT_MASS>
75.032028

>  <PUBCHEM_MOLECULAR_FORMULA>
C2H5NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
75.0666

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
63.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
75.032028

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
751
  Marvin  02260917012D          

  6  5  0  0  1  0            999 V2000
    3.5220   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
751

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
43.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAIAAgQgAIAAAAAAAAAAAFAAAABEAQAAAAAQAAAIAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-dihydroxypropanal

>  <PUBCHEM_IUPAC_CAS_NAME>
2,3-dihydroxypropanal

>  <PUBCHEM_IUPAC_NAME>
2,3-dihydroxypropanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-dihydroxypropanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3-dihydroxypropionaldehyde

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2

>  <PUBCHEM_NIST_INCHIKEY>
MNQZXJOMYWMBOU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.6

>  <PUBCHEM_EXACT_MASS>
90.031694

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H6O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
90.07794

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
90.031694

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
4  1  3

$$$$
752
  Marvin  02260917012D          

  7  6  0  0  1  0            999 V2000
    3.5220   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
752

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
69.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEAQAAAAAQAABIAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-dihydroxypropanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2,3-dihydroxypropanoic acid

>  <PUBCHEM_IUPAC_NAME>
2,3-dihydroxypropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-dihydroxypropanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
glyceric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)

>  <PUBCHEM_NIST_INCHIKEY>
RBNPOMFGQQGHHO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.5

>  <PUBCHEM_EXACT_MASS>
106.026609

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H6O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
106.07734

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C(=O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
77.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
106.026609

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  8  3

$$$$
753
  Marvin  02260917012D          

  6  5  0  0  0  0            999 V2000
    3.5220   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
753

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
25.2

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAAAQAABAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
glycerol

>  <PUBCHEM_IUPAC_CAS_NAME>
glycerol

>  <PUBCHEM_IUPAC_NAME>
propane-1,2,3-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propane-1,2,3-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
glycerol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2

>  <PUBCHEM_NIST_INCHIKEY>
PEDCQBHIVMGVHV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-1.8

>  <PUBCHEM_EXACT_MASS>
92.047344

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H8O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
92.09382

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(CO)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(CO)O)O

>  <PUBCHEM_CACTVS_TPSA>
60.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
92.047344

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
754
  Marvin  02260917012D          

 10  9  0  0  1  0            999 V2000
    2.8075   -0.3894    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -1.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  4 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
754

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
129

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBAOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACBSggAIAAAAAAxAAQAAAAIAAAAAAAAAAAAAAAAABEAAAAAAAQAABAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-dihydroxypropyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
2,3-dihydroxypropyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
2,3-dihydroxypropyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-dihydroxypropyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
glyceryl dihydrogen phosphate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)

>  <PUBCHEM_NIST_INCHIKEY>
AWUCVROLDVIAJX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.9

>  <PUBCHEM_EXACT_MASS>
172.013675

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H9O6P

>  <PUBCHEM_MOLECULAR_WEIGHT>
172.073721

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(COP(=O)(O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(COP(=O)(O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
107

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.013675

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
8  11  3

$$$$
757
  Marvin  02260917012D          

  5  4  0  0  0  0            999 V2000
    4.2365    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
757

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
40.2

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAAAACggAIACAAAAgAIAACQCAIAAAAAAAAAAABAAAABEAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxyacetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxyacetic acid

>  <PUBCHEM_IUPAC_NAME>
2-hydroxyacetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxyethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
glycolic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)

>  <PUBCHEM_NIST_INCHIKEY>
AEMRFAOFKBGASW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-1.1

>  <PUBCHEM_EXACT_MASS>
76.016044

>  <PUBCHEM_MOLECULAR_FORMULA>
C2H4O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
76.05136

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
76.016044

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
763
  Marvin  02260917012D          

  8  7  0  0  0  0            999 V2000
    1.6500   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
763

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
116

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBDMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAAAADBgAQBCAJAAgAoAACQLAAAAAEAAAAAAACAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-guanidinoacetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-guanidinoacetic acid

>  <PUBCHEM_IUPAC_NAME>
2-(diaminomethylideneamino)acetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[bis(azanyl)methylideneamino]ethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-guanidinoacetic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)

>  <PUBCHEM_NIST_INCHIKEY>
BPMFZUMJYQTVII-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.6

>  <PUBCHEM_EXACT_MASS>
117.053826

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H7N3O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
117.10658

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(=O)O)N=C(N)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(=O)O)N=C(N)N

>  <PUBCHEM_CACTVS_TPSA>
102

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
117.053826

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

$$$$
764
  Marvin  02260917012D          

 11 12  0  0  0  0            999 V2000
    3.5220    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171    0.5071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -0.8206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
764

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
225

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjoAAAAAAAAAAAAAAAAAAAAWAAAAAgAAAAAAAAAEABgAAAHgAQAAAACAgBlgQFsBbJkACoAQdxdACAgC2XEKABUYGoVECASAhASCAUAIAIAAJAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3,7-dihydropurin-6-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3,7-dihydropurin-6-one

>  <PUBCHEM_IUPAC_NAME>
2-amino-3,7-dihydropurin-6-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3,7-dihydropurin-6-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3,7-dihydropurin-6-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)

>  <PUBCHEM_NIST_INCHIKEY>
UYTPUPDQBNUYGX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-1

>  <PUBCHEM_EXACT_MASS>
151.04941

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H5N5O

>  <PUBCHEM_MOLECULAR_WEIGHT>
151.1261

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(N1)C(=O)N=C(N2)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(N1)C(=O)N=C(N2)N

>  <PUBCHEM_CACTVS_TPSA>
96.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
151.04941

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
15

>  <PUBCHEM_BONDANNOTATIONS>
2  10  8
2  8  8
3  11  8
3  7  8
4  11  8
4  8  8
5  10  8
5  9  8
7  8  8
7  9  8

$$$$
765
  Marvin  02260917012D          

 20 22  0  0  1  0            999 V2000
    6.0585    0.5529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646    0.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0221    2.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4813    1.5248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.7989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -0.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.3238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -1.8127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.5613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.3238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734    0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7896    0.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2757    1.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    1.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7283    1.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 19  2  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
765

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
446

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEABgAAAHgAQCAAACBzhlgYFsBfMFgCoAQdxdACAgC0XEKABUAGoVECDWApAyCAeQIAPAALTAGDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purin-6-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]-3H-purin-6-one

>  <PUBCHEM_IUPAC_NAME>
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-9-(3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl)-3H-purin-6-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)

>  <PUBCHEM_NIST_INCHIKEY>
NYHBQMYGNKIUIF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-2.7

>  <PUBCHEM_EXACT_MASS>
283.091669

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H13N5O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
283.24072

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=NC2=O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=NC2=O)N

>  <PUBCHEM_CACTVS_TPSA>
155

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
283.091669

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
6

>  <PUBCHEM_BONDANNOTATIONS>
14  15  3
16  18  8
18  19  8
12  2  3
13  3  3
11  6  3
6  16  8
6  17  8
7  16  8
7  20  8
8  17  8
8  18  8
9  19  8
9  20  8

$$$$
780
  Marvin  02260917012D          

 12 12  0  0  0  0            999 V2000
    2.0930   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
780

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
168

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwDoAAAgCIAiDSCAACAAAgIAAIiAEGCIgIJjKCFRKAcAAkwBEImAfK7LTOAQABAAAIAAACAAIAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2,5-dihydroxyphenyl)acetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(2,5-dihydroxyphenyl)acetic acid

>  <PUBCHEM_IUPAC_NAME>
2-(2,5-dihydroxyphenyl)acetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2,5-dihydroxyphenyl)ethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2,5-dihydroxyphenyl)acetic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)

>  <PUBCHEM_NIST_INCHIKEY>
IGMNYECMUMZDDF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.5

>  <PUBCHEM_EXACT_MASS>
168.042259

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H8O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
168.14672

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1O)CC(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1O)CC(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
77.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.042259

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
17

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
5  7  8
5  8  8
7  10  8
8  9  8
9  11  8

$$$$
785
  Marvin  02260917012D          

  8  8  0  0  0  0            999 V2000
    2.3644    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
785

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
54.9

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAACASAkAAwBoAAAgCAACBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAfAQAAAAQAAAAAAAAACAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
benzene-1,4-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
benzene-1,4-diol

>  <PUBCHEM_IUPAC_NAME>
benzene-1,4-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
benzene-1,4-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hydroquinone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H

>  <PUBCHEM_NIST_INCHIKEY>
QIGBRXMKCJKVMJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.6

>  <PUBCHEM_EXACT_MASS>
110.036779

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H6O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
110.11064

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1O)O

>  <PUBCHEM_CACTVS_TPSA>
40.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
110.036779

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
3  5  8
3  7  8
4  6  8
4  8  8
5  6  8
7  8  8

$$$$
787
  Marvin  02260917012D          

  2  1  0  0  0  0            999 V2000
    4.5283    0.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758    0.0798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
787

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
2

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQACIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAUCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
hydroxylamine

>  <PUBCHEM_IUPAC_CAS_NAME>
hydroxylamine

>  <PUBCHEM_IUPAC_NAME>
hydroxylamine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
azinous acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hydroxylamine

>  <PUBCHEM_NIST_INCHI>
InChI=1S/H3NO/c1-2/h2H,1H2

>  <PUBCHEM_NIST_INCHIKEY>
AVXURJPOCDRRFD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.2

>  <PUBCHEM_EXACT_MASS>
33.021464

>  <PUBCHEM_MOLECULAR_FORMULA>
H3NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
33.02992

>  <PUBCHEM_OPENEYE_CAN_SMILES>
NO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
NO

>  <PUBCHEM_CACTVS_TPSA>
46.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
33.021464

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
2

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
790
  Marvin  02260917012D          

 10 11  0  0  0  0            999 V2000
    2.3644    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596    0.5071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -0.8206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
790

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
190

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjoAAAAAAAAAAAAAAAAAAAAWAAAAAgAAAAAAAAAEABgAAAHgAQAAAACAgBlgQFsBbJkACoAQdxdACAgC2XEKABUYGoVECASAhASCAUAIAIAAJAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,7-dihydropurin-6-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3,7-dihydropurin-6-one

>  <PUBCHEM_IUPAC_NAME>
3,7-dihydropurin-6-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,7-dihydropurin-6-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,7-dihydropurin-6-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
FDGQSTZJBFJUBT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-1.1

>  <PUBCHEM_EXACT_MASS>
136.038511

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H4N4O

>  <PUBCHEM_MOLECULAR_WEIGHT>
136.11146

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(N1)C(=O)N=CN2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(N1)C(=O)N=CN2

>  <PUBCHEM_CACTVS_TPSA>
70.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
136.038511

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
8

>  <PUBCHEM_BONDANNOTATIONS>
2  6  8
2  9  8
3  10  8
3  7  8
4  7  8
4  9  8
5  10  8
5  8  8
6  7  8
6  8  8

$$$$
791
  Marvin  02260917012D          

  9  8  0  0  1  0            999 V2000
    2.0930   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
791

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
103

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADSjBgAQCCABAAgAIAACQCAAAAAAAAAAAAIGAAAACABIAgAAAQAAEEAAAAACIAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-methyl-pentanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-methylpentanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-amino-3-methylpentanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-methyl-pentanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-methyl-valeric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)

>  <PUBCHEM_NIST_INCHIKEY>
AGPKZVBTJJNPAG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-1.7

>  <PUBCHEM_EXACT_MASS>
131.094629

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H13NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
131.17292

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)C(C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
63.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
131.094629

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
4  10  3
5  11  3

$$$$
797
  Marvin  02260917012D          

 23 25  0  0  1  0            999 V2000
    4.1642    2.7253    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322   -0.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5676   -1.0243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5707    0.7706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4178    1.9403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105    3.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492    2.9789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3791    2.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -1.5760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -2.9039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.6524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9010   -0.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -0.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024    0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    0.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647    1.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -2.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  2  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 18  1  0  0  0  0
  8 22  2  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 20  2  0  0  0  0
 11 21  1  0  0  0  0
 12 19  1  0  0  0  0
 12 23  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
797

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
555

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzvAIAAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEABgAAAHgAQCCAACBzhlgYFsBfMFxCoQQdxdICAgC0XEKABUIGoVECDWApAyCAeQIAPAALTAGDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
[3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)-2-tetrahydrofuranyl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
[3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[3,4-dihydroxy-5-(6-keto-3H-purin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)

>  <PUBCHEM_NIST_INCHIKEY>
GRSZFWQUAKGDAV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-3.7

>  <PUBCHEM_EXACT_MASS>
348.0471

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H13N4O8P

>  <PUBCHEM_MOLECULAR_WEIGHT>
348.205981

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
176

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.0471

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
15  10  3
10  19  8
10  20  8
11  20  8
11  21  8
12  19  8
12  23  8
13  22  8
13  23  8
14  24  3
16  26  3
17  27  3
19  21  8
21  22  8

$$$$
802
  Marvin  02260917012D          

 13 14  0  0  0  0            999 V2000
    5.1795    1.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742    0.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.3428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
802

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
205

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADAjBngQ8yPLJkgCoAzT3TACCgCAxAiAI2aE4ZJgIIPLAlZGEYAhk0AHIyAe82eOegAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1H-indol-3-yl)acetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(1H-indol-3-yl)acetic acid

>  <PUBCHEM_IUPAC_NAME>
2-(1H-indol-3-yl)acetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1H-indol-3-yl)ethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1H-indol-3-yl)acetic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)

>  <PUBCHEM_NIST_INCHIKEY>
SEOVTRFCIGRIMH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.4

>  <PUBCHEM_EXACT_MASS>
175.063329

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H9NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
175.18396

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)CC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)CC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
53.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
175.063329

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
3  6  8
3  7  8
4  5  8
4  6  8
4  9  8
5  7  8
6  10  8
9  11  8

$$$$
803
  Marvin  02260917012D          

 15 16  0  0  0  0            999 V2000
    5.4742    0.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868    1.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    0.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    1.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
803

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
277

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADAzBngQ8yPLJkgCoA7T3TAKCgCAxAiAI2aF4ZJgIIPLAlZGEYAhkkADIyAec2fKegAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(1H-indol-3-yl)-2-oxo-propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(1H-indol-3-yl)-2-oxopropanoic acid

>  <PUBCHEM_IUPAC_NAME>
3-(1H-indol-3-yl)-2-oxopropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(1H-indol-3-yl)-2-oxo-propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(1H-indol-3-yl)-2-keto-propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)

>  <PUBCHEM_NIST_INCHIKEY>
RSTKLPZEZYGQPY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.3

>  <PUBCHEM_EXACT_MASS>
203.058243

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H9NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
203.19406

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
70.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
203.058243

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
4

>  <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
12  13  8
4  7  8
4  9  8
5  6  8
5  9  8
6  10  8
6  7  8
7  11  8

$$$$
804
  Marvin  02260917012D          

 19 21  0  0  1  0            999 V2000
    3.6322    0.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5676   -0.2929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5707    1.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177    2.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -0.8446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -2.1724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    0.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -0.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024    1.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    1.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647    2.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 18  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
804

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
405

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEABgAAAHgAQCAAACBzhlgYFsBfMFgCoAQdxdACAgC0XEKABUIGoVECDWApAyCAeQIAPAALTAGDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
9-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purin-6-one

>  <PUBCHEM_IUPAC_CAS_NAME>
9-[3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]-3H-purin-6-one

>  <PUBCHEM_IUPAC_NAME>
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9-(3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl)-3H-purin-6-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)

>  <PUBCHEM_NIST_INCHIKEY>
UGQMRVRMYYASKQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-2.1

>  <PUBCHEM_EXACT_MASS>
268.08077

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H12N4O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
268.22608

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)CO)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)CO)O)O

>  <PUBCHEM_CACTVS_TPSA>
129

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
268.08077

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
10  21  3
12  22  3
13  23  3
15  17  8
17  18  8
11  6  3
6  15  8
6  16  8
7  15  8
7  19  8
8  16  8
8  17  8
9  18  8
9  19  8

$$$$
811
  Marvin  02260917012D          

  9  8  0  0  0  0            999 V2000
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
811

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
158

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADACAgAAACAAAAgCIAgDSCAAAAAAgAAAAAAEAAEgABBAAAQAAQAAEQAAAEIBDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methylenebutanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methylenebutanedioic acid

>  <PUBCHEM_IUPAC_NAME>
2-methylidenebutanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methylidenebutanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
itaconic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)

>  <PUBCHEM_NIST_INCHIKEY>
LVHBHZANLOWSRM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.1

>  <PUBCHEM_EXACT_MASS>
130.026609

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H6O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
130.09874

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C=C(CC(=O)O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C=C(CC(=O)O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
74.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
130.026609

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
824
  Marvin  02260917012D          

  8  7  0  0  1  0            999 V2000
    4.2365    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
824

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
82.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCABAAgAIAACQCAAAAAAAAAAAAIGAAAACABIAgAAAQAAEEAAAAACIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminopentanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-aminopentanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-aminopentanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanylpentanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminovaleric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)

>  <PUBCHEM_NIST_INCHIKEY>
SNDPXSYFESPGGJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-2.1

>  <PUBCHEM_EXACT_MASS>
117.078979

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H11NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
117.14634

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
63.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
117.078979

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  3  3

$$$$
827
  Marvin  02260917012D          

 10  9  0  0  1  0            999 V2000
    4.2365   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
827

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
76.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAAAQAAFAAABAADAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
pentane-1,2,3,4,5-pentol

>  <PUBCHEM_IUPAC_CAS_NAME>
pentane-1,2,3,4,5-pentol

>  <PUBCHEM_IUPAC_NAME>
pentane-1,2,3,4,5-pentol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pentane-1,2,3,4,5-pentol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pentane-1,2,3,4,5-pentol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2

>  <PUBCHEM_NIST_INCHIKEY>
HEBKCHPVOIAQTA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-2.5

>  <PUBCHEM_EXACT_MASS>
152.068473

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H12O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.14578

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(CO)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C(C(CO)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
101

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.068473

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
7  2  3
8  3  3

$$$$
833
  Marvin  02260917012D          

 12 11  0  0  1  0            999 V2000
    5.6655    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
833

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
171

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQBCALAAgAIAACQGAAAAAAAAAAAAIGIAACCABIAgAAEQAAEFgIAAACYEQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-5-ureido-pentanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-5-ureidopentanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-amino-5-(carbamoylamino)pentanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(aminocarbonylamino)-2-azanyl-pentanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-5-ureido-valeric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)

>  <PUBCHEM_NIST_INCHIKEY>
RHGKLRLOHDJJDR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-4.3

>  <PUBCHEM_EXACT_MASS>
175.095691

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H13N3O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
175.18572

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CC(C(=O)O)N)CNC(=O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CC(C(=O)O)N)CNC(=O)N

>  <PUBCHEM_CACTVS_TPSA>
118

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
175.095691

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
9  17  3

$$$$
835
  Marvin  02260917012D          

 12 12  0  0  1  0            999 V2000
    4.2016    0.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364   -0.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    1.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042   -1.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0991   -1.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537    0.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5342   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496    0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -0.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780    0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141   -0.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
835

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
244

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAABgAIAICQCAIAAAAAAAAAAAFAAAABEBYIAAQCQAAFIAADAAGKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(1,2-dihydroxyethyl)tetrahydrofuran-2,3,4-trione

>  <PUBCHEM_IUPAC_CAS_NAME>
5-(1,2-dihydroxyethyl)tetrahydrofuran-2,3,4-trione

>  <PUBCHEM_IUPAC_NAME>
5-(1,2-dihydroxyethyl)oxolane-2,3,4-trione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(1,2-dihydroxyethyl)oxolane-2,3,4-trione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(1,2-dihydroxyethyl)tetrahydrofuran-2,3,4-trione

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2

>  <PUBCHEM_NIST_INCHIKEY>
SBJKKFFYIZUCET-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1

>  <PUBCHEM_EXACT_MASS>
174.016438

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H6O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
174.10824

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C1C(=O)C(=O)C(=O)O1)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C1C(=O)C(=O)C(=O)O1)O)O

>  <PUBCHEM_CACTVS_TPSA>
101

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
174.016438

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
7  13  3
8  14  3

$$$$
836
  Marvin  02260917012D          

 14 14  0  0  1  0            999 V2000
    2.0930   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
836

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
209

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCzBmAQwDoBAAgCIAiDSCAACAAAgIAAIiIGGiIgLJjKCkROAcAEk0BEJmAeY2LGOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-(3,4-dihydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-(3,4-dihydroxyphenyl)propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)

>  <PUBCHEM_NIST_INCHIKEY>
WTDRDQBEARUVNC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-2.7

>  <PUBCHEM_EXACT_MASS>
197.068808

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H11NO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
197.18794

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1CC(C(=O)O)N)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1CC(C(=O)O)N)O)O

>  <PUBCHEM_CACTVS_TPSA>
104

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
197.068808

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
18

>  <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  14  8
13  14  8
7  17  3
8  10  8
8  9  8
9  11  8

$$$$
838
  Marvin  02260917012D          

 13 13  0  0  1  0            999 V2000
    2.8075    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
838

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
154

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADBThmAYyBoLAAgCAAiBCAAACAAAgIAAIiIAOiIgLNiKCkROEcAEk0BEZmAfQ8LYOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

>  <PUBCHEM_IUPAC_NAME>
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[1-hydroxy-2-(methylamino)ethyl]pyrocatechol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3

>  <PUBCHEM_NIST_INCHIKEY>
UCTWMZQNUQWSLP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-1.4

>  <PUBCHEM_EXACT_MASS>
183.089543

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H13NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
183.20442

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CNCC(C1=CC(=C(C=C1)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CNCC(C1=CC(=C(C=C1)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
72.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
183.089543

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
10

>  <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
5  6  3
6  8  8
6  9  8
8  10  8
9  11  8

$$$$
847
  Marvin  02260917012D          

 10  9  0  0  1  0            999 V2000
    2.3645   -1.4438    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
847

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
148

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCABAAgoIAACQCEBAAAAAABAAAIGAAAACABAgAAAAQAAEEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-4-methylsulfinyl-butanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-4-methylsulfinylbutanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-amino-4-methylsulfinylbutanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-4-methylsulfinyl-butanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-4-methylsulfinyl-butyric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)

>  <PUBCHEM_NIST_INCHIKEY>
QEFRNWWLZKMPFJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-4.1

>  <PUBCHEM_EXACT_MASS>
165.045964

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H11NO3S

>  <PUBCHEM_MOLECULAR_WEIGHT>
165.21074

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CS(=O)CCC(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CS(=O)CCC(C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
80.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
165.045964

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
1  10  3
7  5  3

$$$$
849
  Marvin  02260917012D          

  9  9  0  0  1  0            999 V2000
    2.0930    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
849

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
114

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACALAAgAIAACQCAAAAAAAAAAAAIGIAAACABIAgCAEQAAEEACQAAGYSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
piperidine-2-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-piperidinecarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
piperidine-2-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
piperidine-2-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pipecolinic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)

>  <PUBCHEM_NIST_INCHIKEY>
HXEACLLIILLPRG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-2.3

>  <PUBCHEM_EXACT_MASS>
129.078979

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H11NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
129.15704

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCNC(C1)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCNC(C1)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
49.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
129.078979

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  12  3

$$$$
857
  Marvin  02260917012D          

  9  8  0  0  1  0            999 V2000
    4.5080    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
857

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
101

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADSjBgAQCCABAAgAIAACQCAAAAAAAAAAAAIGAAAACABIAgAAAQAAEEAAAAACIAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-4-methyl-pentanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-4-methylpentanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-amino-4-methylpentanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-4-methyl-pentanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-4-methyl-valeric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)

>  <PUBCHEM_NIST_INCHIKEY>
ROHFNLRQFUQHCH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-1.5

>  <PUBCHEM_EXACT_MASS>
131.094629

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H13NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
131.17292

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC(C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
63.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
131.094629

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
6  13  3

$$$$
863
  Marvin  02260917012D          

 12 12  0  0  1  0            999 V2000
    2.3176    0.8868    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    1.3718    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2953   -0.4551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8536   -1.8141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850    1.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697    1.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412    0.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7259    0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8975   -0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6821   -1.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
863

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
152

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIABgAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAHgQQAAAACACFwACAAABAAAAIAAEQEAAAAAAAAAAAAAEAAAAAABIAgAAAAAAAEAAAAAEYiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(dithiolan-3-yl)pentanamide

>  <PUBCHEM_IUPAC_CAS_NAME>
5-(3-dithiolanyl)pentanamide

>  <PUBCHEM_IUPAC_NAME>
5-(dithiolan-3-yl)pentanamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(1,2-dithiolan-3-yl)pentanamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(dithiolan-3-yl)valeramide

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
FCCDDURTIIUXBY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1

>  <PUBCHEM_EXACT_MASS>
205.059505

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H15NOS2

>  <PUBCHEM_MOLECULAR_WEIGHT>
205.3408

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CSSC1CCCCC(=O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CSSC1CCCCC(=O)N

>  <PUBCHEM_CACTVS_TPSA>
43.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
205.059505

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
5  6  3

$$$$
865
  Marvin  02260917012D          

 13 12  0  0  1  0            999 V2000
    5.6655    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
865

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
175

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAACQCAAAAAAAAAAAAIGAAAACABIAgAAAQAAEEAAAAAGYyCCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6-diaminoheptanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2,6-diaminoheptanedioic acid

>  <PUBCHEM_IUPAC_NAME>
2,6-diaminoheptanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6-bis(azanyl)heptanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6-diaminopimelic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)

>  <PUBCHEM_NIST_INCHIKEY>
GMKMEZVLHJARHF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-5.9

>  <PUBCHEM_EXACT_MASS>
190.095357

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H14N2O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
190.19706

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CC(C(=O)O)N)CC(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CC(C(=O)O)N)CC(C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
127

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
190.095357

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  5  3
11  6  3

$$$$
867
  Marvin  02260917012D          

  7  6  0  0  0  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
867

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
83.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAAACAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAAAQIAAAAQAABIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
malonic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
malonic acid

>  <PUBCHEM_IUPAC_NAME>
propanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
malonic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)

>  <PUBCHEM_NIST_INCHIKEY>
OFOBLEOULBTSOW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.8

>  <PUBCHEM_EXACT_MASS>
104.010959

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H4O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
104.06146

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(=O)O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(=O)O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
74.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
104.010959

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
873
  Marvin  02260917012D          

 12 12  0  0  0  0            999 V2000
    2.0930   -0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
873

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
156

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwDoAAAgCIAiDSCAACAAAgIAAIiAEGCIgIJjKCERKAcAAkwBEImAeI7KTOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(2-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_NAME>
3-(2-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-hydroxyphenyl)propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)

>  <PUBCHEM_NIST_INCHIKEY>
CJBDUOMQLFKVQC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.4

>  <PUBCHEM_EXACT_MASS>
166.062994

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H10O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
166.1739

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)CCC(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)CCC(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.062994

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
5  7  8
5  8  8
7  9  8
8  10  8
9  11  8

$$$$
874
  Marvin  02260917012D          

  9  8  0  0  0  0            999 V2000
    5.6655   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  3  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
874

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
168

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADACAgAACCAAAAgCIAiDSCAAAAAAAAAAACAEAAEAABAAAAQAAUAAAAAAAEYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methylbut-2-enedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-2-butenedioic acid

>  <PUBCHEM_IUPAC_NAME>
2-methylbut-2-enedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methylbut-2-enedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylbut-2-enedioic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)

>  <PUBCHEM_NIST_INCHIKEY>
HNEGQIOMVPPMNR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.1

>  <PUBCHEM_EXACT_MASS>
130.026609

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H6O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
130.09874

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CC(=O)O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CC(=O)O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
74.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
130.026609

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  7  1

$$$$
875
  Marvin  02260917012D          

 10  9  0  0  1  0            999 V2000
    3.5220   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
875

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
134

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBQAAAAAQAAFIAABAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-dihydroxybutanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2,3-dihydroxybutanedioic acid

>  <PUBCHEM_IUPAC_NAME>
2,3-dihydroxybutanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-dihydroxybutanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tartaric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
FEWJPZIEWOKRBE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.9

>  <PUBCHEM_EXACT_MASS>
150.016438

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H6O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
150.08684

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)O)(C(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C(=O)O)O)(C(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
115

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
150.016438

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
7  11  3
8  12  3

$$$$
876
  Marvin  02260917012D          

  9  8  0  0  1  0            999 V2000
    2.3645   -1.4438    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
876

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
97

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCABAAggIAACQCAAAAAAAABAAAIGAAAACABAgAAAAQAAEEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-4-methylsulfanyl-butanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-4-(methylthio)butanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-amino-4-methylsulfanylbutanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-4-methylsulfanyl-butanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-4-(methylthio)butyric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)

>  <PUBCHEM_NIST_INCHIKEY>
FFEARJCKVFRZRR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-1.9

>  <PUBCHEM_EXACT_MASS>
149.051049

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H11NO2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
149.21134

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CSCCC(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CSCCC(C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
63.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
149.051049

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
6  12  3

$$$$
892
  Marvin  02260917012D          

 12 12  0  0  0  0            999 V2000
    3.5220    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
892

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
104

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAAAQAAFAAABAAHAYAQAAAAAAAAAAAACAAAQAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
cyclohexane-1,2,3,4,5,6-hexol

>  <PUBCHEM_IUPAC_CAS_NAME>
cyclohexane-1,2,3,4,5,6-hexol

>  <PUBCHEM_IUPAC_NAME>
cyclohexane-1,2,3,4,5,6-hexol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cyclohexane-1,2,3,4,5,6-hexol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclohexane-1,2,3,4,5,6-hexol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H

>  <PUBCHEM_NIST_INCHIKEY>
CDAISMWEOUEBRE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-3.7

>  <PUBCHEM_EXACT_MASS>
180.063388

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.15588

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1(C(C(C(C(C1O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1(C(C(C(C(C1O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
121

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.063388

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
896
  Marvin  02260917012D          

 17 18  0  0  0  0            999 V2000
    2.3645   -0.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9668    0.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -1.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    1.2992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701   -1.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158    1.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6721    2.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
896

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
270

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQAAAADAzBngY+xvLJlACoAzV3VACCiCAxIiAI2aA+bJgMJuLEsZuEMChk1hHI6Aew0PIOgEABAAACAAAAgAIAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

>  <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

>  <PUBCHEM_IUPAC_NAME>
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)

>  <PUBCHEM_NIST_INCHIKEY>
DRLFMBDRBRZALE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.8

>  <PUBCHEM_EXACT_MASS>
232.121178

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H16N2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
232.27834

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC

>  <PUBCHEM_CACTVS_TPSA>
54.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
232.121178

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  14  8
13  14  8
3  8  8
3  9  8
5  6  8
5  9  8
6  11  8
6  8  8
8  12  8

$$$$
899
  Marvin  02260917012D          

 15 15  0  0  1  0            999 V2000
    4.2365   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
899

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
235

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAQCAAACDzxgAcCCALABgAIAAEQEAAAAAAAAAAAAIAIAAATEAIAgAAHQAAHFgCXAAHwcAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide

>  <PUBCHEM_IUPAC_CAS_NAME>
N-[2,4,5-trihydroxy-6-(hydroxymethyl)-3-tetrahydropyranyl]acetamide

>  <PUBCHEM_IUPAC_NAME>
N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2,4,5-trihydroxy-6-methylol-tetrahydropyran-3-yl)acetamide

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)

>  <PUBCHEM_NIST_INCHIKEY>
OVRNDRQMDRJTHS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-1.7

>  <PUBCHEM_EXACT_MASS>
221.089937

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H15NO6

>  <PUBCHEM_MOLECULAR_WEIGHT>
221.2078

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1C(C(C(OC1O)CO)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1C(C(C(OC1O)CO)O)O

>  <PUBCHEM_CACTVS_TPSA>
119

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
221.089937

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
11  13  3
8  2  3
10  3  3
12  4  3
9  7  3

$$$$
903
  Marvin  02260917012D          

 16 17  0  0  0  0            999 V2000
    2.0930   -0.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6953    0.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -1.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3370    1.2992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734    0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -1.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443    1.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4006    2.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 15  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
903

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
257

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADAzBngQ+xvLJkgCoAzV3VACCgCAxIiAI2aA+bJgIJuLCkZOEcAhk1hHI2Aew0PIOgEABAAACAAAAgAIAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide

>  <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide

>  <PUBCHEM_IUPAC_NAME>
N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]ethanamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)

>  <PUBCHEM_NIST_INCHIKEY>
MVAWJSIDNICKHF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.5

>  <PUBCHEM_EXACT_MASS>
218.105528

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H14N2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
218.25176

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NCCC1=CNC2=C1C=C(C=C2)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NCCC1=CNC2=C1C=C(C=C2)O

>  <PUBCHEM_CACTVS_TPSA>
65.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
218.105528

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
16

>  <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  14  8
13  14  8
3  10  8
3  8  8
5  10  8
5  7  8
7  11  8
7  8  8
8  12  8

$$$$
904
  Marvin  02260917012D          

 10 10  0  0  0  0            999 V2000
    3.7934    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
904

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
116

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAACAiBkAAywILAAACIACVSUACCAAAhAgAIiAAAZIgIICLAkZGEIAhglADIyAcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
N-phenylacetamide

>  <PUBCHEM_IUPAC_CAS_NAME>
N-phenylacetamide

>  <PUBCHEM_IUPAC_NAME>
N-phenylacetamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-phenylethanamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-phenylacetamide

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
FZERHIULMFGESH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.2

>  <PUBCHEM_EXACT_MASS>
135.068414

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H9NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
135.16316

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=CC=CC=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=CC=CC=C1

>  <PUBCHEM_CACTVS_TPSA>
29.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
135.068414

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  5  8
4  6  8
5  7  8
6  8  8
7  8  8

$$$$
907
  Marvin  02260917012D          

 12 11  0  0  1  0            999 V2000
    2.0930    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
907

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
170

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACABIAgCAEQAAEFgCQAACYEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-acetamido-5-amino-pentanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-acetamido-5-aminopentanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-acetamido-5-aminopentanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-acetamido-5-azanyl-pentanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-acetamido-5-amino-valeric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)

>  <PUBCHEM_NIST_INCHIKEY>
JRLGPAXAGHMNOL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-4.8

>  <PUBCHEM_EXACT_MASS>
174.100442

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H14N2O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
174.19766

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC(CCCN)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC(CCCN)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
92.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
174.100442

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
7  6  3

$$$$
911
  Marvin  02260917012D          

 11 10  0  0  1  0            999 V2000
    2.8075   -1.4438    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
911

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
140

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwAaCCALAAggIAACQmAAAAAAAABAAAIGIAAACABAgACAEQAAEFgAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-formamido-4-methylsulfanyl-butanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-formamido-4-(methylthio)butanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-formamido-4-methylsulfanylbutanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-formamido-4-methylsulfanyl-butanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-formamido-4-(methylthio)butyric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
PYUSHNKNPOHWEZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.2

>  <PUBCHEM_EXACT_MASS>
177.045964

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H11NO3S

>  <PUBCHEM_MOLECULAR_WEIGHT>
177.22144

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CSCCC(C(=O)O)NC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CSCCC(C(=O)O)NC=O

>  <PUBCHEM_CACTVS_TPSA>
66.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
177.045964

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
6  7  3

$$$$
913
  Marvin  02260917012D          

 11 11  0  0  1  0            999 V2000
    1.6500    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
913

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
99.7

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADBThmAYyAILAAgCAAiBCAAACAAAgAAAIiIAICIgKNiKAkRGEcAAk0AEYmAeQwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(methylamino)-1-phenyl-ethanol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(methylamino)-1-phenylethanol

>  <PUBCHEM_IUPAC_NAME>
2-(methylamino)-1-phenylethanol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(methylamino)-1-phenyl-ethanol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(methylamino)-1-phenyl-ethanol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3

>  <PUBCHEM_NIST_INCHIKEY>
ZCTYHONEGJTYQV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.3

>  <PUBCHEM_EXACT_MASS>
151.099714

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H13NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
151.20562

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CNCC(C1=CC=CC=C1)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CNCC(C1=CC=CC=C1)O

>  <PUBCHEM_CACTVS_TPSA>
32.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
151.099714

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
3  5  3
5  6  8
5  7  8
6  8  8
7  9  8
8  11  8
9  11  8

$$$$
914
  Marvin  02260917012D          

 16 17  0  0  1  0            999 V2000
    5.9868    1.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742    0.0498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    0.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    1.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815    0.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
914

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
257

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADCjBngQ+yPLJkgCoAzT3TACCgCAxAiAI2aG4ZJgKIPLAkbGEYAhkkADYyAeY2fKOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(1H-indol-3-yl)-2-(methylamino)propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(1H-indol-3-yl)-2-(methylamino)propanoic acid

>  <PUBCHEM_IUPAC_NAME>
3-(1H-indol-3-yl)-2-(methylamino)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(1H-indol-3-yl)-2-(methylamino)propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(1H-indol-3-yl)-2-(methylamino)propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)

>  <PUBCHEM_NIST_INCHIKEY>
CZCIKBSVHDNIDH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.5

>  <PUBCHEM_EXACT_MASS>
218.105528

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H14N2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
218.25176

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CNC(CC1=CNC2=CC=CC=C21)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CNC(CC1=CNC2=CC=CC=C21)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
65.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
218.105528

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
11  14  8
12  15  8
14  15  8
3  10  8
3  9  8
7  5  3
6  10  8
6  8  8
8  11  8
8  9  8
9  12  8

$$$$
931
  Marvin  02260917012D          

 10 11  0  0  0  0            999 V2000
    3.0788   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162   -0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162    0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637   -0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637    0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
931

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
80.6

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwAAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAAAAAAADACAGAAwAMAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgIAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
naphthalene

>  <PUBCHEM_IUPAC_CAS_NAME>
naphthalene

>  <PUBCHEM_IUPAC_NAME>
naphthalene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
naphthalene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
naphthalene

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H

>  <PUBCHEM_NIST_INCHIKEY>
UFWIBTONFRDIAS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.3

>  <PUBCHEM_EXACT_MASS>
128.0626

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H8

>  <PUBCHEM_MOLECULAR_WEIGHT>
128.17052

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C=CC=CC2=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C=CC=CC2=C1

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
128.0626

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
1  2  8
1  3  8
1  5  8
2  4  8
2  6  8
3  7  8
4  8  8
5  9  8
6  10  8
7  8  8
9  10  8

$$$$
936
  Marvin  02260917012D          

  9  9  0  0  0  0            999 V2000
    1.6500    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
936

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
114

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjIAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAQAAAADADBmgQ8gJJIEACoAjF3VACCgCA1AiAI2CE4ZNgIIPrA1ZGEIYhggADIycYYAQAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
pyridine-3-carboxamide

>  <PUBCHEM_IUPAC_CAS_NAME>
3-pyridinecarboxamide

>  <PUBCHEM_IUPAC_NAME>
pyridine-3-carboxamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pyridine-3-carboxamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
nicotinamide

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)

>  <PUBCHEM_NIST_INCHIKEY>
DFPAKSUCGFBDDF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.4

>  <PUBCHEM_EXACT_MASS>
122.048013

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H6N2O

>  <PUBCHEM_MOLECULAR_WEIGHT>
122.12464

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CN=C1)C(=O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CN=C1)C(=O)N

>  <PUBCHEM_CACTVS_TPSA>
56

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
122.048013

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
2  6  8
2  9  8
4  5  8
4  6  8
5  7  8
7  9  8

$$$$
938
  Marvin  02260917012D          

  9  9  0  0  0  0            999 V2000
    3.0790    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
938

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
114

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAACAAADADBmgQ8iJIIEgCoAjD3TACCgCA1AiAI2CE4bNgIJvrAlZGEcYhmwAHI2caYEQIMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
pyridine-3-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-pyridinecarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
pyridine-3-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pyridine-3-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
nicotinic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)

>  <PUBCHEM_NIST_INCHIKEY>
PVNIIMVLHYAWGP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.4

>  <PUBCHEM_EXACT_MASS>
123.032028

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H5NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
123.1094

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CN=C1)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CN=C1)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
50.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
123.032028

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
3  6  8
3  8  8
4  5  8
4  6  8
5  7  8
7  8  8

$$$$
951
  Marvin  02260917012D          

 12 12  0  0  1  0            999 V2000
    2.8075    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
951

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
142

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADBThmAYwBoBAAgCAAiBCAAACAAAgIAAIiIAGiIgLNiKCkROAcAEk0BEJmAfQ8LQOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(2-amino-1-hydroxy-ethyl)benzene-1,2-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
4-(2-amino-1-hydroxyethyl)benzene-1,2-diol

>  <PUBCHEM_IUPAC_NAME>
4-(2-amino-1-hydroxyethyl)benzene-1,2-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-azanyl-1-hydroxy-ethyl)benzene-1,2-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2-amino-1-hydroxy-ethyl)pyrocatechol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2

>  <PUBCHEM_NIST_INCHIKEY>
SFLSHLFXELFNJZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-1.2

>  <PUBCHEM_EXACT_MASS>
169.073893

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H11NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
169.17784

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C(CN)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C(CN)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
86.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
169.073893

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
10

>  <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
5  6  3
6  8  8
6  9  8
8  10  8
9  11  8

$$$$
954
  Marvin  02260917012D          

 15 14  0  0  1  0            999 V2000
    3.7935    0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.5246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
954

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
252

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjhgAYACABABgAIAACQCAAAAAAAAAAAAIGAAAACABAAAAACQAAGEAAAAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-4-(4-hydroxy-4-oxo-butanoyl)oxy-butanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-4-(4-hydroxy-1,4-dioxobutoxy)butanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-amino-4-(4-hydroxy-4-oxobutanoyl)oxybutanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-4-(4-hydroxy-4-oxo-butanoyl)oxy-butanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-4-(4-hydroxy-4-keto-butanoyl)oxy-butyric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)

>  <PUBCHEM_NIST_INCHIKEY>
GNISQJGXJIDKDJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-3.7

>  <PUBCHEM_EXACT_MASS>
219.074287

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H13NO6

>  <PUBCHEM_MOLECULAR_WEIGHT>
219.19192

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(COC(=O)CCC(=O)O)C(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(COC(=O)CCC(=O)O)C(C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
127

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
219.074287

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
9  7  3

$$$$
957
  Marvin  02260917012D          

  9  8  0  0  0  0            999 V2000
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
957

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
43.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
octan-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
1-octanol

>  <PUBCHEM_IUPAC_NAME>
octan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
octan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
octan-1-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3

>  <PUBCHEM_NIST_INCHIKEY>
KBPLFHHGFOOTCA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3

>  <PUBCHEM_EXACT_MASS>
130.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
130.22792

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCO

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
130.135765

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
964
  Marvin  02260917012D          

  7  6  0  0  0  0            999 V2000
    2.0930   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
964

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
95.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACASggAIACAAAAgAIAICQCAIAAAAAAAAAAAFAAAAAEAQAAAAAQAABIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxy-2-oxo-propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-2-oxopropanoic acid

>  <PUBCHEM_IUPAC_NAME>
3-hydroxy-2-oxopropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-hydroxy-2-oxo-propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-2-keto-propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)

>  <PUBCHEM_NIST_INCHIKEY>
HHDDCCUIIUWNGJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1

>  <PUBCHEM_EXACT_MASS>
104.010959

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H4O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
104.06146

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(=O)C(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(=O)C(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
74.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
104.010959

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

$$$$
965
  Marvin  02260917012D          

 20 19  0  0  0  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2393    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9538    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  3  0  0  0
 18 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
965

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
234

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
octadec-9-enoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
9-octadecenoic acid

>  <PUBCHEM_IUPAC_NAME>
octadec-9-enoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
octadec-9-enoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
octadec-9-enoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)

>  <PUBCHEM_NIST_INCHIKEY>
ZQPPMHVWECSIRJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
6.5

>  <PUBCHEM_EXACT_MASS>
282.25588

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H34O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
282.46136

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.25588

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
16  17  1

$$$$
967
  Marvin  02260917012D          

 11 11  0  0  0  0            999 V2000
    5.6655   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
967

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
268

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjOAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQCAAACAiBgAABCALAAgCIACXSWACAAAAAAgAACACAAECCBAAAACAAEAAIFSIQEcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4-dioxo-1H-pyrimidine-6-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2,4-dioxo-1H-pyrimidine-6-carboxylic acid

>  <PUBCHEM_IUPAC_NAME>
2,4-dioxo-1H-pyrimidine-6-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4-dioxo-1H-pyrimidine-6-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-diketo-1H-pyrimidine-6-carboxylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)

>  <PUBCHEM_NIST_INCHIKEY>
PXQPEWDEAKTCGB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-1.4

>  <PUBCHEM_EXACT_MASS>
156.017107

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H4N2O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
156.09626

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(NC(=O)NC1=O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(NC(=O)NC1=O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
95.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
156.017107

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
6

>  <PUBCHEM_BONDANNOTATIONS>
5  7  8
5  9  8
6  10  8
6  9  8
7  8  8
8  10  8

$$$$
970
  Marvin  02260917012D          

  9  8  0  0  0  0            999 V2000
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
970

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
158

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACASAgAAACAAAAgAIAICQCAIAAAAAAAAAAAFAAAAAABQIAAAAQAAEIAAAAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-oxobutanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-oxobutanedioic acid

>  <PUBCHEM_IUPAC_NAME>
2-oxobutanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-oxobutanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ketosuccinic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)

>  <PUBCHEM_NIST_INCHIKEY>
KHPXUQMNIQBQEV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.6

>  <PUBCHEM_EXACT_MASS>
132.005873

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H4O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
132.07156

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(=O)C(=O)O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(=O)C(=O)O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
91.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
132.005873

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

$$$$
971
  Marvin  02260917012D          

  6  5  0  0  0  0            999 V2000
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
971

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
71.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACgAACAAAAAAAgAAACAAAAgAIAACQCAIAAAAAAAAAAABAAAABAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
oxalic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
oxalic acid

>  <PUBCHEM_IUPAC_NAME>
oxalic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
oxalic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)

>  <PUBCHEM_NIST_INCHIKEY>
MUBZPKHOEPUJKR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.3

>  <PUBCHEM_EXACT_MASS>
89.995309

>  <PUBCHEM_MOLECULAR_FORMULA>
C2H2O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
90.03488

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(=O)(C(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(=O)(C(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
74.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
89.995309

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
974
  Marvin  02260917012D          

  6  5  0  0  0  0            999 V2000
    4.2365   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
974

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
86.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBCMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAADgAQCAAAAAABgAAACABAAgAIAAGQGAIAAAAAAAAAAADAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
oxamic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
oxamic acid

>  <PUBCHEM_IUPAC_NAME>
oxamic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-2-oxo-ethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
oxamic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)

>  <PUBCHEM_NIST_INCHIKEY>
SOWBFZRMHSNYGE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.9

>  <PUBCHEM_EXACT_MASS>
89.011293

>  <PUBCHEM_MOLECULAR_FORMULA>
C2H3NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
89.05012

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(=O)(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(=O)(C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
80.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
89.011293

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

$$$$
978
  Marvin  02260917012D          

 10 10  0  0  0  0            999 V2000
    3.0790    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.9841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
978

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
128

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADAiBmAAwyIBAAgCIAiTSSACCAAAkAgAIiAEAbMgIJjKAlZGAcQBk0AEI2YeY2SGeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-aminobenzoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
4-aminobenzoic acid

>  <PUBCHEM_IUPAC_NAME>
4-aminobenzoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanylbenzoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-aminobenzoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
ALYNCZNDIQEVRV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.8

>  <PUBCHEM_EXACT_MASS>
137.047678

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H7NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
137.13598

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
63.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
137.047678

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
4  6  8
4  7  8
5  8  8
5  9  8
6  8  8
7  9  8

$$$$
979
  Marvin  02260917012D          

 13 13  0  0  0  0            999 V2000
    2.3644   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
979

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
204

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwDoAAAgCIAqDSCAICAAAgIAAIiAFGCIgIJjKCFRKAcAAkwBEImAeIyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-hydroxyphenyl)-2-oxo-propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(4-hydroxyphenyl)-2-oxopropanoic acid

>  <PUBCHEM_IUPAC_NAME>
3-(4-hydroxyphenyl)-2-oxopropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-hydroxyphenyl)-2-oxo-propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-hydroxyphenyl)-2-keto-propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)

>  <PUBCHEM_NIST_INCHIKEY>
KKADPXVIOXHVKN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.9

>  <PUBCHEM_EXACT_MASS>
180.042259

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H8O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.15742

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CC(=O)C(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CC(=O)C(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
74.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.042259

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
6

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
5  7  8
5  8  8
7  9  8
8  10  8
9  11  8

$$$$
980
  Marvin  02260917012D          

 10 10  0  0  0  0            999 V2000
    2.3644   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.9841    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6500    1.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.5716    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3644    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
>  <PUBCHEM_COMPOUND_CID>
980

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
123

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAECAAACAyBkAAwxoAQQgCBACRCQwCCAAAgIgAoiAAGbIoIJiKCkZOAcABkwBEI2AewQAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-nitrophenol

>  <PUBCHEM_IUPAC_CAS_NAME>
4-nitrophenol

>  <PUBCHEM_IUPAC_NAME>
4-nitrophenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-nitrophenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-nitrophenol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H

>  <PUBCHEM_NIST_INCHIKEY>
BTJIUGUIPKRLHP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.9

>  <PUBCHEM_EXACT_MASS>
139.026943

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H5NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
139.1088

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1[N+](=O)[O-])O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1[N+](=O)[O-])O

>  <PUBCHEM_CACTVS_TPSA>
63.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
139.026943

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
4

>  <PUBCHEM_BONDANNOTATIONS>
5  6  8
5  7  8
6  9  8
7  10  8
8  10  8
8  9  8

$$$$
985
  Marvin  02260917012D          

 18 17  0  0  0  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
985

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
178

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
palmitic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
palmitic acid

>  <PUBCHEM_IUPAC_NAME>
hexadecanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexadecanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
palmitic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)

>  <PUBCHEM_NIST_INCHIKEY>
IPCSVZSSVZVIGE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
6.4

>  <PUBCHEM_EXACT_MASS>
256.24023

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H32O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
256.42408

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
256.24023

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
993
  Marvin  02260917012D          

 10 10  0  0  1  0            999 V2000
    3.7602    0.8346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628   -1.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577   -1.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124    0.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365    1.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477   -0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1728   -0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4278    0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
993

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
117

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAACQAAFAAAHAADAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol

>  <PUBCHEM_IUPAC_NAME>
5-(hydroxymethyl)oxolane-2,3,4-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(hydroxymethyl)oxolane-2,3,4-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methyloltetrahydrofuran-2,3,4-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2

>  <PUBCHEM_NIST_INCHIKEY>
HMFHBZSHGGEWLO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-2

>  <PUBCHEM_EXACT_MASS>
150.052823

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H10O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
150.1299

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(O1)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C1C(C(C(O1)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
90.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
150.052823

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
6  11  3
7  12  3
8  13  3
9  14  3

$$$$
994
  Marvin  02260917012D          

 12 12  0  0  1  0            999 V2000
    3.7934    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
994

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
153

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCjBmAQwCIBAAgCIAiDSCAACAAAgAAAIiIGAAIgKIDKAkRGAYAAkkAAIiAeYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-phenyl-propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-phenylpropanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-amino-3-phenylpropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-phenyl-propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-phenyl-propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)

>  <PUBCHEM_NIST_INCHIKEY>
COLNVLDHVKWLRT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-1.5

>  <PUBCHEM_EXACT_MASS>
165.078979

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H11NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
165.18914

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CC(C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
63.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
165.078979

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
5  15  3
6  7  8
6  8  8
7  10  8
8  11  8

$$$$
995
  Marvin  02260917012D          

 14 16  0  0  0  0            999 V2000
    3.0098   -0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098   -1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817   -0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817   -1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018    0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830    1.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -1.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1025    0.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3943    1.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1088    1.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
995

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
174

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwAAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAGAAAAAAADACAGAAwAMAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
phenanthrene

>  <PUBCHEM_IUPAC_CAS_NAME>
phenanthrene

>  <PUBCHEM_IUPAC_NAME>
phenanthrene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
phenanthrene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
phenanthrene

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H

>  <PUBCHEM_NIST_INCHIKEY>
YNPNZTXNASCQKK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
4.5

>  <PUBCHEM_EXACT_MASS>
178.07825

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H10

>  <PUBCHEM_MOLECULAR_WEIGHT>
178.2292

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=CC3=CC=CC=C32

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=CC3=CC=CC=C32

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.07825

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
1  2  8
1  3  8
1  7  8
10  14  8
11  13  8
12  14  8
2  4  8
2  8  8
3  5  8
3  9  8
4  10  8
4  6  8
5  6  8
7  11  8
8  12  8
9  13  8

$$$$
997
  Marvin  02260917012D          

 12 12  0  0  0  0            999 V2000
    3.7934    0.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
997

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
180

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwCIAAAgCIAqDSCAICAAAgAAAIiAFAAIgIIDKAFRCAYAAkgAAIiAeIyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-oxo-3-phenyl-propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-oxo-3-phenylpropanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-oxo-3-phenylpropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-oxo-3-phenyl-propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-keto-3-phenyl-propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)

>  <PUBCHEM_NIST_INCHIKEY>
BTNMPGBKDVTSJY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.3

>  <PUBCHEM_EXACT_MASS>
164.047344

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H8O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
164.15802

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC(=O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CC(=O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
54.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
164.047344

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
4  6  8
4  7  8
6  9  8
7  10  8
9  11  8

$$$$
998
  Marvin  02260917012D          

  9  9  0  0  0  0            999 V2000
    3.0790    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
998

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
82.6

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACgmAIwAIAAAACIAihSgAACAAAgAAAIiAEAAIgIIDKAFRCAIAAggAAIiAcIiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenylacetaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
2-phenylacetaldehyde

>  <PUBCHEM_IUPAC_NAME>
2-phenylacetaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenylethanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenylacetaldehyde

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2

>  <PUBCHEM_NIST_INCHIKEY>
DTUQWGWMVIHBKE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.8

>  <PUBCHEM_EXACT_MASS>
120.057515

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H8O

>  <PUBCHEM_MOLECULAR_WEIGHT>
120.14852

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CC=O

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
120.057515

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
2  4  8
2  5  8
4  6  8
5  7  8
6  8  8
7  8  8

$$$$
999
  Marvin  02260917012D          

 10 10  0  0  0  0            999 V2000
    3.0790    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
999

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
114

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACAmAAwCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenylacetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-phenylacetic acid

>  <PUBCHEM_IUPAC_NAME>
2-phenylacetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenylethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenylacetic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
WLJVXDMOQOGPHL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.4

>  <PUBCHEM_EXACT_MASS>
136.05243

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H8O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
136.14792

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
136.05243

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
3  5  8
3  6  8
5  7  8
6  8  8
7  9  8
8  9  8

$$$$
1000
  Marvin  02260917012D          

 10 10  0  0  1  0            999 V2000
    1.6500    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1000

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
89.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADBThmAYwAIBAAgCAAiBCAAACAAAgAAAIiIAACIgKNiKAkRGAcAAk0AEImAeQwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-1-phenyl-ethanol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-1-phenylethanol

>  <PUBCHEM_IUPAC_NAME>
2-amino-1-phenylethanol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-1-phenyl-ethanol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-1-phenyl-ethanol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2

>  <PUBCHEM_NIST_INCHIKEY>
ULSIYEODSMZIPX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.1

>  <PUBCHEM_EXACT_MASS>
137.084064

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H11NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
137.17904

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(CN)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(CN)O

>  <PUBCHEM_CACTVS_TPSA>
46.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
137.084064

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
3  4  3
4  6  8
4  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$
1001
  Marvin  02260917012D          

  9  9  0  0  0  0            999 V2000
    3.0790    1.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1001

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
65

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAQAAAADADBGAQwAIBAAACAAiBCAAACAAAgAAAIiIAAAIgIICKAkRGAIAAgkAAIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenylethanamine

>  <PUBCHEM_IUPAC_CAS_NAME>
2-phenylethanamine

>  <PUBCHEM_IUPAC_NAME>
2-phenylethanamine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenylethanamine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenylethylamine

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2

>  <PUBCHEM_NIST_INCHIKEY>
BHHGXPLMPWCGHP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.4

>  <PUBCHEM_EXACT_MASS>
121.089149

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H11N

>  <PUBCHEM_MOLECULAR_WEIGHT>
121.17964

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CCN

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CCN

>  <PUBCHEM_CACTVS_TPSA>
26

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
121.089149

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
3  5  8
3  6  8
5  7  8
6  8  8
7  9  8
8  9  8

$$$$
1004
  Marvin  02260917012D          

  5  4  0  0  0  0            999 V2000
    2.8075   -0.2215    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -0.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1004

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
49.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACCAAAAAAAAAAAAAAABAAQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
phosphoric acid

>  <PUBCHEM_IUPAC_CAS_NAME>
phosphoric acid

>  <PUBCHEM_IUPAC_NAME>
phosphoric acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
phosphoric acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
phosphoric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)

>  <PUBCHEM_NIST_INCHIKEY>
NBIIXXVUZAFLBC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.1

>  <PUBCHEM_EXACT_MASS>
97.976895

>  <PUBCHEM_MOLECULAR_FORMULA>
H3O4P

>  <PUBCHEM_MOLECULAR_WEIGHT>
97.995181

>  <PUBCHEM_OPENEYE_CAN_SMILES>
OP(=O)(O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
OP(=O)(O)O

>  <PUBCHEM_CACTVS_TPSA>
77.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
97.976895

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
1005
  Marvin  02260917012D          

 10  9  0  0  0  0            999 V2000
    2.8075   -0.2063    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1005

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
201

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACASAgAAACAAAAxCIQADSCIIAAAAAAAAAAABAAEABBAAAAAAAAAAAAAABEIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phosphonooxyprop-2-enoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-phosphonooxy-2-propenoic acid

>  <PUBCHEM_IUPAC_NAME>
2-phosphonooxyprop-2-enoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phosphonooxyprop-2-enoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phosphonooxyacrylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)

>  <PUBCHEM_NIST_INCHIKEY>
DTBNBXWJWCWCIK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.1

>  <PUBCHEM_EXACT_MASS>
167.982374

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H5O6P

>  <PUBCHEM_MOLECULAR_WEIGHT>
168.041961

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C=C(C(=O)O)OP(=O)(O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C=C(C(=O)O)OP(=O)(O)O

>  <PUBCHEM_CACTVS_TPSA>
104

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
167.982374

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
1015
  Marvin  02260917012D          

  8  7  0  0  0  0            999 V2000
    2.8075   -0.2215    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -0.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1015

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
98.2

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBCOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCCAAAADhgAYAAABAARAAQAAAAIAAAAAAAAAAAIAAAAACAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminoethyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-aminoethyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
2-aminoethyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanylethyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminoethyl dihydrogen phosphate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)

>  <PUBCHEM_NIST_INCHIKEY>
SUHOOTKUPISOBE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-4.8

>  <PUBCHEM_EXACT_MASS>
141.019094

>  <PUBCHEM_MOLECULAR_FORMULA>
C2H8NO4P

>  <PUBCHEM_MOLECULAR_WEIGHT>
141.062981

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(COP(=O)(O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(COP(=O)(O)O)N

>  <PUBCHEM_CACTVS_TPSA>
92.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
141.019094

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
1016
  Marvin  02260917012D          

 12 11  0  0  1  0            999 V2000
    5.6655    0.3341    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780   -0.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530    1.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3 12  1  0  0  0  0
  6 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1016

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
212

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCCAACDzhgAYCCABAAxAIQACQCIAAAAAAAAAAAIGAAAACABQAAAAAQAAFMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-phosphonooxy-butanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-phosphonooxybutanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-amino-3-phosphonooxybutanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-phosphonooxy-butanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-phosphonooxy-butyric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
USRGIUJOYOXOQJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-4.7

>  <PUBCHEM_EXACT_MASS>
199.024574

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H10NO6P

>  <PUBCHEM_MOLECULAR_WEIGHT>
199.099061

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(C(=O)O)N)OP(=O)(O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(C(=O)O)N)OP(=O)(O)O

>  <PUBCHEM_CACTVS_TPSA>
130

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
199.024574

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  8  3
9  11  3

$$$$
1017
  Marvin  02260917012D          

 12 12  0  0  0  0            999 V2000
    4.9509    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1017

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
177

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACAmAAwCIAAAgCIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYfLyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
phthalic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
phthalic acid

>  <PUBCHEM_IUPAC_NAME>
phthalic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
phthalic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
phthalic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)

>  <PUBCHEM_NIST_INCHIKEY>
XNGIFLGASWRNHJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.7

>  <PUBCHEM_EXACT_MASS>
166.026609

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H6O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
166.13084

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C(=O)O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C(=O)O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
74.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.026609

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  6  8
5  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$
1018
  Marvin  02260917012D          

  9  9  0  0  0  0            999 V2000
    2.0930    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1018

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
114

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAACAAACAjBlgQ8iJIIEgCoATT3TASCgCA3AiAI2CG4bNgKJvLAlbGEcQhkwAHY2YeYSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
pyridine-2-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-pyridinecarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
pyridine-2-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pyridine-2-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
picolinic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)

>  <PUBCHEM_NIST_INCHIKEY>
SIOXPEMLGUPBBT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.8

>  <PUBCHEM_EXACT_MASS>
123.032028

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H5NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
123.1094

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=NC(=C1)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=NC(=C1)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
50.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
123.032028

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  8  8
4  5  8
5  6  8
6  7  8
7  8  8

$$$$
1021
  Marvin  02260917012D          

 16 16  0  0  0  0            999 V2000
    6.0208    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506    0.9789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7154    1.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067    1.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -1.4531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5976   -2.0301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3865   -0.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5614   -0.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6415   -0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0766    0.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065   -0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8714    0.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -1.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560    0.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    1.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1021

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
270

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQCAAADAjBngQsiJLJkgCoAxT3TACCgCAxACAA2aE4RJgIYHLAlZGUQAhk0AHIyAe82TKOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid

>  <PUBCHEM_IUPAC_NAME>
3-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)

>  <PUBCHEM_NIST_INCHIKEY>
QSHWIQZFGQKFMA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-3.5

>  <PUBCHEM_EXACT_MASS>
226.095357

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H14N2O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
226.22916

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C(=C(N1)CN)CC(=O)O)CCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C(=C(N1)CN)CC(=O)O)CCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
116

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
226.095357

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  11  8
5  9  8
7  8  8
7  9  8
8  11  8

$$$$
1023
  Marvin  02260917012D          

  9  8  0  0  0  0            999 V2000
    2.8075   -0.2215    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2215    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490    0.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -0.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240   -0.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1023

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
147

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYAAOAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACCAAAAAAAAAAAAAAABAAQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
phosphono dihydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
phosphono dihydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
phosphono dihydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
phosphono dihydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
phosphono dihydrogen phosphate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)

>  <PUBCHEM_NIST_INCHIKEY>
XPPKVPWEQAFLFU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-3.2

>  <PUBCHEM_EXACT_MASS>
177.943226

>  <PUBCHEM_MOLECULAR_FORMULA>
H4O7P2

>  <PUBCHEM_MOLECULAR_WEIGHT>
177.975082

>  <PUBCHEM_OPENEYE_CAN_SMILES>
OP(=O)(O)OP(=O)(O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
OP(=O)(O)OP(=O)(O)O

>  <PUBCHEM_CACTVS_TPSA>
124

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
177.943226

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
1045
  Marvin  02260917012D          

  6  5  0  0  0  0            999 V2000
    2.0930   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1045

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
17.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAQAAAACADBAAQAAABAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAgAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
butane-1,4-diamine

>  <PUBCHEM_IUPAC_CAS_NAME>
butane-1,4-diamine

>  <PUBCHEM_IUPAC_NAME>
butane-1,4-diamine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
butane-1,4-diamine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-aminobutylamine

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2

>  <PUBCHEM_NIST_INCHIKEY>
KIDHWZJUCRJVML-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.9

>  <PUBCHEM_EXACT_MASS>
88.100048

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H12N2

>  <PUBCHEM_MOLECULAR_WEIGHT>
88.15148

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CCN)CN

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CCN)CN

>  <PUBCHEM_CACTVS_TPSA>
52

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
88.100048

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
1051
  Marvin  02260917012D          

 16 16  0  0  0  0            999 V2000
    6.3799    0.2063    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7925   -0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  6 16  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1051

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
292

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAIAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAACCAADAzhngYuhpIIExCoQxx3xISCgCA1YCAA2CE9TNgKJnbSlZOEcUhm4BHY2Qf+UAMOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-formyl-5-hydroxy-6-methyl-3-pyridyl)methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
(4-formyl-5-hydroxy-6-methyl-3-pyridyl)methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5-hydroxy-4-methanoyl-6-methyl-pyridin-3-yl)methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-formyl-5-hydroxy-6-methyl-3-pyridyl)methyl dihydrogen phosphate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)

>  <PUBCHEM_NIST_INCHIKEY>
NGVDGCNFYWLIFO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.1

>  <PUBCHEM_EXACT_MASS>
247.024574

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H10NO6P

>  <PUBCHEM_MOLECULAR_WEIGHT>
247.141861

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O

>  <PUBCHEM_CACTVS_TPSA>
117

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
247.024574

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
4

>  <PUBCHEM_BONDANNOTATIONS>
10  12  8
12  13  8
8  13  8
8  14  8
9  10  8
9  14  8

$$$$
1054
  Marvin  02260917012D          

 12 12  0  0  0  0            999 V2000
    2.0930   -0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1054

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
142

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAACAAADAzhngYuhpIIEgCgAxRnRASCgCAxYCAA2CA9TJgKN2LSkZOEcAhnwBHY2AfwUAMOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
4,5-bis(hydroxymethyl)-2-methyl-3-pyridinol

>  <PUBCHEM_IUPAC_NAME>
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-4,5-dimethylol-pyridin-3-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3

>  <PUBCHEM_NIST_INCHIKEY>
LXNHXLLTXMVWPM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.8

>  <PUBCHEM_EXACT_MASS>
169.073893

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H11NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
169.17784

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC=C(C(=C1O)CO)CO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC=C(C(=C1O)CO)CO

>  <PUBCHEM_CACTVS_TPSA>
73.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
169.073893

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
4  11  8
4  8  8
5  6  8
5  7  8
6  11  8
7  8  8

$$$$
1057
  Marvin  02260917012D          

  9  9  0  0  0  0            999 V2000
    3.5220    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1057

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
84.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAACASAkAAwBoAAAgCAACBCAAACAAAgIAAIiAAGiIgJJyKCERKAcAElwBUJmAeAYAQAAAAACAAAQAAAAAAQAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
benzene-1,2,3-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
benzene-1,2,3-triol

>  <PUBCHEM_IUPAC_NAME>
benzene-1,2,3-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
benzene-1,2,3-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pyrogallol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H

>  <PUBCHEM_NIST_INCHIKEY>
WQGWDDDVZFFDIG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.5

>  <PUBCHEM_EXACT_MASS>
126.031694

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H6O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
126.11004

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C(=C1)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C(=C1)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
60.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
126.031694

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
11

>  <PUBCHEM_BONDANNOTATIONS>
4  5  8
4  6  8
5  7  8
6  8  8
7  9  8
8  9  8

$$$$
1060
  Marvin  02260917012D          

  6  5  0  0  0  0            999 V2000
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1060

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
84

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACASAgAACCAAAAgAIAICQCAIAAAAAAAAAAAFAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-oxopropanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-oxopropanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-oxopropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-oxopropanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pyruvic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)

>  <PUBCHEM_NIST_INCHIKEY>
LCTONWCANYUPML-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.3

>  <PUBCHEM_EXACT_MASS>
88.016044

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H4O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
88.06206

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
54.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
88.016044

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

$$$$
1064
  Marvin  02260917012D          

 13 13  0  0  1  0            999 V2000
    3.1095    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1064

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
203

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADFSggAIACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBIAAAAAQAAFAAABAAHK7DTOAAAAAAAAAABCAAIQAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3,4,5-tetrahydroxycyclohexanecarboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
1,3,4,5-tetrahydroxycyclohexanecarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3,4,5-tetrahydroxycyclohexanecarboxylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)

>  <PUBCHEM_NIST_INCHIKEY>
AAWZDTNXLSGCEK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.4

>  <PUBCHEM_EXACT_MASS>
192.063388

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H12O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
192.16658

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(CC1(C(=O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(C(C(CC1(C(=O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
118

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
192.063388

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  18  3
11  19  3

$$$$
1066
  Marvin  02260917012D          

 12 12  0  0  0  0            999 V2000
    2.0930   -0.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1066

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
204

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiOAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAACAAADAjBngQ8iJIIEgCoAzT3TASCgCA3AiAI2CG4bNgKJvrAlbGEcYhmwAHY2cfbWQIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
pyridine-2,3-dicarboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
pyridine-2,3-dicarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
pyridine-2,3-dicarboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pyridine-2,3-dicarboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
quinolinic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)

>  <PUBCHEM_NIST_INCHIKEY>
GJAWHXHKYYXBSV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.2

>  <PUBCHEM_EXACT_MASS>
167.021858

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H5NO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
167.1189

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(N=C1)C(=O)O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(N=C1)C(=O)O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
87.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
167.021858

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  10  8
5  7  8
6  7  8
6  8  8
8  9  8
9  10  8

$$$$
1080
  Marvin  02260917012D          

 11 10  0  0  1  0            999 V2000
    3.0791   -0.0784    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.5717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1080

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
161

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASACABAAggIAACQCAAAAAAAABAAAIGAAAACAAAgAAAAQAAAEAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-(carboxymethylsulfanyl)propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-(carboxymethylthio)propanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-amino-3-(carboxymethylsulfanyl)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-(carboxymethylsulfanyl)propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-(carboxymethylthio)propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
GBFLZEXEOZUWRN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-3.1

>  <PUBCHEM_EXACT_MASS>
179.025228

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H9NO4S

>  <PUBCHEM_MOLECULAR_WEIGHT>
179.19426

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)N)SCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C(=O)O)N)SCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
101

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
179.025228

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
7  12  3

$$$$
1087
  Marvin  02260917012D          

 19 18  0  0  1  0            999 V2000
    2.0930    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    2.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  1  0  0  0  0
  6 19  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1087

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
320

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACALAAgAIAACQCAAAAAAAAAAAAIGIAAACABIAgCAEQAAEEACQAAG8bgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(5-amino-6-hydroxy-6-oxo-hexyl)amino]pentanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[(5-amino-6-hydroxy-6-oxohexyl)amino]pentanedioic acid

>  <PUBCHEM_IUPAC_NAME>
2-[(5-amino-6-hydroxy-6-oxohexyl)amino]pentanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(5-azanyl-6-hydroxy-6-oxo-hexyl)amino]pentanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(5-amino-6-hydroxy-6-keto-hexyl)amino]glutaric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)

>  <PUBCHEM_NIST_INCHIKEY>
ZDGJAHTZVHVLOT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-5.5

>  <PUBCHEM_EXACT_MASS>
276.132136

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H20N2O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
276.2863

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CCNC(CCC(=O)O)C(=O)O)CC(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CCNC(CCC(=O)O)C(=O)O)CC(C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
150

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.132136

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
12  14  3
15  8  3

$$$$
1088
  Marvin  02260917012D          

  6  5  0  0  0  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1088

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
52.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAAAADBgAQCCALAAgAIAACQCAAAAAAAAAAAAICIAAACAAAAACAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(methylamino)acetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(methylamino)acetic acid

>  <PUBCHEM_IUPAC_NAME>
2-(methylamino)acetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(methylamino)ethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(methylamino)acetic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)

>  <PUBCHEM_NIST_INCHIKEY>
FSYKKLYZXJSNPZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-2.8

>  <PUBCHEM_EXACT_MASS>
89.047678

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H7NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
89.09318

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CNCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CNCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
49.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
89.047678

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
1094
  Marvin  02260917012D          

 12 12  0  0  1  0            999 V2000
    3.5220    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1094

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
222

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAiAAAAAAAAAAAAAAAAGgAACAAADBSggAIACAAAAgCIAiDSCAAAAAAgAAAACAEAAEgBFBIAAQAAUAAFwAAJEYPK7CTAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,4,5-trihydroxycyclohexene-1-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3,4,5-trihydroxy-1-cyclohexenecarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
3,4,5-trihydroxycyclohexene-1-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,4,5-trihydroxycyclohexene-1-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,5-trihydroxycyclohexene-1-carboxylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)

>  <PUBCHEM_NIST_INCHIKEY>
JXOHGGNKMLTUBP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.7

>  <PUBCHEM_EXACT_MASS>
174.052823

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H10O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
174.1513

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(C=C1C(=O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(C(C(C=C1C(=O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
98

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
174.052823

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
6  1  3
7  2  3
8  3  3

$$$$
1101
  Marvin  02260917012D          

 12 11  0  0  1  0            999 V2000
    4.2365   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1101

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
147

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAIAIAQAAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKZAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3,4,5,6-pentahydroxyhexan-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
1,3,4,5,6-pentahydroxy-2-hexanone

>  <PUBCHEM_IUPAC_NAME>
1,3,4,5,6-pentahydroxyhexan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3,4,5,6-pentahydroxyhexan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3,4,5,6-pentahydroxyhexan-2-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2

>  <PUBCHEM_NIST_INCHIKEY>
BJHIKXHVCXFQLS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-3.2

>  <PUBCHEM_EXACT_MASS>
180.063388

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.15588

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(C(=O)CO)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C(C(C(=O)CO)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
118

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.063388

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
6

>  <PUBCHEM_BONDANNOTATIONS>
7  13  3
8  14  3
9  15  3

$$$$
1102
  Marvin  02260917012D          

 10  9  0  0  0  0            999 V2000
    5.6655   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1102

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
56.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBjAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAQAAAACADBAAQAAALAAAAAAAAAAAAAAAAAAAAAAIAIAAAAAAAAwAAEAAAAEACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-aminopropyl)butane-1,4-diamine

>  <PUBCHEM_IUPAC_CAS_NAME>
N-(3-aminopropyl)butane-1,4-diamine

>  <PUBCHEM_IUPAC_NAME>
N-(3-aminopropyl)butane-1,4-diamine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-azanylpropyl)butane-1,4-diamine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-aminobutyl(3-aminopropyl)amine

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2

>  <PUBCHEM_NIST_INCHIKEY>
ATHGHQPFGPMSJY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1

>  <PUBCHEM_EXACT_MASS>
145.157898

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H19N3

>  <PUBCHEM_MOLECULAR_WEIGHT>
145.24586

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CCNCCCN)CN

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CCNCCCN)CN

>  <PUBCHEM_CACTVS_TPSA>
64.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
145.157898

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
1103
  Marvin  02260917012D          

 14 13  0  0  0  0            999 V2000
    8.5234   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1103

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
86.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAQAAAACADBAAQAAALAAAAAAAAAAAAAAAAAAAAAAIAIAAAAAAAAwAAEAAAAEACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
N,N'-bis(3-aminopropyl)butane-1,4-diamine

>  <PUBCHEM_IUPAC_CAS_NAME>
N,N'-bis(3-aminopropyl)butane-1,4-diamine

>  <PUBCHEM_IUPAC_NAME>
N,N'-bis(3-aminopropyl)butane-1,4-diamine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,N'-bis(3-azanylpropyl)butane-1,4-diamine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-aminopropyl-[4-(3-aminopropylamino)butyl]amine

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2

>  <PUBCHEM_NIST_INCHIKEY>
PFNFFQXMRSDOHW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.1

>  <PUBCHEM_EXACT_MASS>
202.215747

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H26N4

>  <PUBCHEM_MOLECULAR_WEIGHT>
202.34024

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CCNCCCN)CNCCCN

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CCNCCCN)CNCCCN

>  <PUBCHEM_CACTVS_TPSA>
76.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
202.215747

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
1105
  Marvin  02260917012D          

 30 29  0  0  0  0            999 V2000
   12.3674   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5108    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2253   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9398    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5108    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6542   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3688    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0832   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3688    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  3  0  0  0
  7 19  1  0  0  0  0
  8 10  2  3  0  0  0
  8 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  3  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  3  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1105

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
578

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAADACAAAACAAAAAACAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAAgAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene

>  <PUBCHEM_IUPAC_CAS_NAME>
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene

>  <PUBCHEM_IUPAC_NAME>
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3

>  <PUBCHEM_NIST_INCHIKEY>
YYGNTYWPHWGJRM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
11.6

>  <PUBCHEM_EXACT_MASS>
410.391252

>  <PUBCHEM_MOLECULAR_FORMULA>
C30H50

>  <PUBCHEM_MOLECULAR_WEIGHT>
410.718

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.391252

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
30

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
4

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
11  15  1
12  16  1
7  9  1
8  10  1

$$$$
1110
  Marvin  02260917012D          

  8  7  0  0  0  0            999 V2000
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1110

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
92.6

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAAACAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABAAAAAAQAAEAAAAAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
succinic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
succinic acid

>  <PUBCHEM_IUPAC_NAME>
butanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
butanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
succinic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)

>  <PUBCHEM_NIST_INCHIKEY>
KDYFGRWQOYBRFD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.6

>  <PUBCHEM_EXACT_MASS>
118.026609

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H6O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
118.08804

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CC(=O)O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CC(=O)O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
74.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
118.026609

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
1112
  Marvin  02260917012D          

  7  6  0  0  0  0            999 V2000
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1112

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
77

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAIACAAAAgAIAAiQiAAAAAAAAAAAAAEAAAAAABAAAAAAQAAEAAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-oxobutanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
4-oxobutanoic acid

>  <PUBCHEM_IUPAC_NAME>
4-oxobutanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxobutanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
succinaldehydic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)

>  <PUBCHEM_NIST_INCHIKEY>
UIUJIQZEACWQSV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.8

>  <PUBCHEM_EXACT_MASS>
102.031694

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H6O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
102.08864

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CC(=O)O)C=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CC(=O)O)C=O

>  <PUBCHEM_CACTVS_TPSA>
54.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
102.031694

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

$$$$
1118
  Marvin  02260917012D          

  5  4  0  0  0  0            999 V2000
    2.8075    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1118

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
81.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAOABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAIAAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
sulfuric acid

>  <PUBCHEM_IUPAC_CAS_NAME>
sulfuric acid

>  <PUBCHEM_IUPAC_NAME>
sulfuric acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sulfuric acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sulfuric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)

>  <PUBCHEM_NIST_INCHIKEY>
QAOWNCQODCNURD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.4

>  <PUBCHEM_EXACT_MASS>
97.967379

>  <PUBCHEM_MOLECULAR_FORMULA>
H2O4S

>  <PUBCHEM_MOLECULAR_WEIGHT>
98.07848

>  <PUBCHEM_OPENEYE_CAN_SMILES>
OS(=O)(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
OS(=O)(=O)O

>  <PUBCHEM_CACTVS_TPSA>
74.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
97.967379

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
1123
  Marvin  02260917012D          

  7  6  0  0  0  0            999 V2000
    2.8075   -0.1048    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -0.8192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1123

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
120

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAQQCAAAAADFQASAAABAAIIAAAAAAHBAAAAAAAAAAIAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminoethanesulfonic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-aminoethanesulfonic acid

>  <PUBCHEM_IUPAC_NAME>
2-aminoethanesulfonic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanylethanesulfonic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminoethanesulfonic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)

>  <PUBCHEM_NIST_INCHIKEY>
XOAAWQZATWQOTB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-4.1

>  <PUBCHEM_EXACT_MASS>
125.014664

>  <PUBCHEM_MOLECULAR_FORMULA>
C2H7NO3S

>  <PUBCHEM_MOLECULAR_WEIGHT>
125.14688

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CS(=O)(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CS(=O)(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
80.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
125.014664

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
1135
  Marvin  02260917012D          

  9  9  0  0  0  0            999 V2000
    4.5080   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1135

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
195

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQAAAADADBgAQDAALAAACIAgFWUACAAAAAAAAAAIEIAECAAAAAAQAEAAAIByIAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methyl-1H-pyrimidine-2,4-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-1H-pyrimidine-2,4-dione

>  <PUBCHEM_IUPAC_NAME>
5-methyl-1H-pyrimidine-2,4-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-1H-pyrimidine-2,4-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methyluracil

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)

>  <PUBCHEM_NIST_INCHIKEY>
RWQNBRDOKXIBIV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.6

>  <PUBCHEM_EXACT_MASS>
126.042927

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H6N2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
126.11334

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CNC(=O)NC1=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CNC(=O)NC1=O

>  <PUBCHEM_CACTVS_TPSA>
58.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
126.042927

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
6

>  <PUBCHEM_BONDANNOTATIONS>
3  6  8
3  9  8
4  7  8
4  9  8
5  6  8
5  7  8

$$$$
1136
  Marvin  02260917012D          

  9  9  0  0  0  0            999 V2000
    2.3174   -0.3024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7257   -1.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    0.9672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849    0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    1.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1136

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
89.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiIABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgQACAAACAih1gaGgRIIEgikAQRhRAAA8KBxCDgAWBQ4QAgAMAJggAAEQAAkQAFISAKgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-methylthiazol-5-yl)ethanol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(4-methyl-5-thiazolyl)ethanol

>  <PUBCHEM_IUPAC_NAME>
2-(4-methyl-1,3-thiazol-5-yl)ethanol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-methyl-1,3-thiazol-5-yl)ethanol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-methylthiazol-5-yl)ethanol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3

>  <PUBCHEM_NIST_INCHIKEY>
BKAWJIRCKVUVED-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.8

>  <PUBCHEM_EXACT_MASS>
143.040485

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H9NOS

>  <PUBCHEM_MOLECULAR_WEIGHT>
143.20676

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC=N1)CCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC=N1)CCO

>  <PUBCHEM_CACTVS_TPSA>
33.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
143.040485

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
1  5  8
1  9  8
3  6  8
3  9  8
5  6  8

$$$$
1148
  Marvin  02260917012D          

 15 16  0  0  1  0            999 V2000
    5.9868    1.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742    0.0498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    0.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    1.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1148

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
245

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADCjBngQ8yPLJkgCoAzT3TACCgCAxAiAI2aG4ZJgKIPLAkZGEYAhkkADIyAeY2fKOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-(1H-indol-3-yl)propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-(1H-indol-3-yl)propanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-amino-3-(1H-indol-3-yl)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-(1H-indol-3-yl)propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-(1H-indol-3-yl)propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)

>  <PUBCHEM_NIST_INCHIKEY>
QIVBCDIJIAJPQS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-1.1

>  <PUBCHEM_EXACT_MASS>
204.089878

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H12N2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
204.22518

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
79.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.089878

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
11  14  8
12  15  8
14  15  8
3  10  8
3  9  8
8  4  3
5  10  8
5  7  8
7  11  8
7  9  8
9  12  8

$$$$
1153
  Marvin  02260917012D          

 13 13  0  0  1  0            999 V2000
    3.7934    2.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.6971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1153

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
176

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCzBmAQwDoBAAgCIAiDSCAACAAAgIAAIiIGGCIgKJjKCkROAcAAk0BEImAeYyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-(4-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-(4-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-amino-3-(4-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-(4-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-(4-hydroxyphenyl)propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)

>  <PUBCHEM_NIST_INCHIKEY>
OUYCCCASQSFEME-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-2.3

>  <PUBCHEM_EXACT_MASS>
181.073893

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H11NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
181.18854

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CC(C(=O)O)N)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CC(C(=O)O)N)O

>  <PUBCHEM_CACTVS_TPSA>
83.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
181.073893

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  13  8
6  16  3
7  8  8
7  9  8
8  11  8
9  12  8

$$$$
1174
  Marvin  02260917012D          

  8  8  0  0  0  0            999 V2000
    1.6500   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1174

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
161

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQAAAACADBgAQBAALAAACIACFWUACAAAAAAgAIAIAIAECAAAAAAAAAAAAIFyIAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1H-pyrimidine-2,4-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
1H-pyrimidine-2,4-dione

>  <PUBCHEM_IUPAC_NAME>
1H-pyrimidine-2,4-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1H-pyrimidine-2,4-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
uracil

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)

>  <PUBCHEM_NIST_INCHIKEY>
ISAKRJDGNUQOIC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-1.1

>  <PUBCHEM_EXACT_MASS>
112.027277

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H4N2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
112.08676

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CNC(=O)NC1=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CNC(=O)NC1=O

>  <PUBCHEM_CACTVS_TPSA>
58.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
112.027277

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
6

>  <PUBCHEM_BONDANNOTATIONS>
3  5  8
3  6  8
4  5  8
4  7  8
6  8  8
7  8  8

$$$$
1175
  Marvin  02260917012D          

 12 13  0  0  0  0            999 V2000
    3.0791   -1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806    0.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    0.8206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.5071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1175

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
332

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjsAAAAAAAAAAAAAAAAAAAAQAAAAAgAAAAAAAAAFgAAAAADgAQAAAACAgBgAABAALAAACIAAVQUACAAAAAAAAAAACAAECAQAAAACAQAAAIBSIAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
7,9-dihydro-3H-purine-2,6,8-trione

>  <PUBCHEM_IUPAC_CAS_NAME>
7,9-dihydro-3H-purine-2,6,8-trione

>  <PUBCHEM_IUPAC_NAME>
7,9-dihydro-3H-purine-2,6,8-trione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7,9-dihydro-3H-purine-2,6,8-trione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
uric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)

>  <PUBCHEM_NIST_INCHIKEY>
LEHOTFFKMJEONL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.9

>  <PUBCHEM_EXACT_MASS>
168.02834

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H4N4O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
168.11026

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C12=C(NC(=O)N1)NC(=O)NC2=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C12=C(NC(=O)N1)NC(=O)NC2=O

>  <PUBCHEM_CACTVS_TPSA>
99.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.02834

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
24

>  <PUBCHEM_BONDANNOTATIONS>
4  11  8
4  8  8
5  11  8
5  9  8
6  12  8
6  8  8
7  10  8
7  12  8
8  9  8
9  10  8

$$$$
1176
  Marvin  02260917012D          

  4  3  0  0  0  0            999 V2000
    4.5282   -1.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    0.5855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757    0.5855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282   -0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1176

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
29

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYADIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABgAQAAAAAAAAAAABAABAAAAIAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
urea

>  <PUBCHEM_IUPAC_CAS_NAME>
urea

>  <PUBCHEM_IUPAC_NAME>
urea

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
urea

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
urea

>  <PUBCHEM_NIST_INCHI>
InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)

>  <PUBCHEM_NIST_INCHIKEY>
XSQUKJJJFZCRTK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.4

>  <PUBCHEM_EXACT_MASS>
60.032363

>  <PUBCHEM_MOLECULAR_FORMULA>
CH4N2O

>  <PUBCHEM_MOLECULAR_WEIGHT>
60.05526

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(=O)(N)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(=O)(N)N

>  <PUBCHEM_CACTVS_TPSA>
69.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
60.032363

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
4

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

$$$$
1178
  Marvin  02260917012D          

 10 10  0  0  0  0            999 V2000
    5.7803    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388   -0.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174   -0.3790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    0.8905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849    0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695   -0.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    0.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826    0.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1672    0.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  2  3  0  0  0
  9 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1178

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
156

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQCAAACAjBlgQtmBbJkgCoATT3bACCgC2xEqAJ2YA4cFiITADACQAUEAAIEAJIkaYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(1H-imidazol-5-yl)prop-2-enoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(1H-imidazol-5-yl)-2-propenoic acid

>  <PUBCHEM_IUPAC_NAME>
3-(1H-imidazol-5-yl)prop-2-enoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(1H-imidazol-5-yl)prop-2-enoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(1H-imidazol-5-yl)acrylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
LOIYMIARKYCTBW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0

>  <PUBCHEM_EXACT_MASS>
138.042927

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H6N2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
138.12404

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(NC=N1)C=CC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(NC=N1)C=CC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
66

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
138.042927

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
3  5  8
3  8  8
4  7  8
4  8  8
5  7  8
6  9  1

$$$$
1182
  Marvin  02260917012D          

  8  7  0  0  1  0            999 V2000
    4.2365    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1182

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
90.4

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADSjBgAQCCABAAgAIAACQCAAAAAAAAAAAAIGAAAACABAAAAAAQAAEEAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-methyl-butanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-methylbutanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-amino-3-methylbutanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-methyl-butanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-methyl-butyric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)

>  <PUBCHEM_NIST_INCHIKEY>
KZSNJWFQEVHDMF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-2.3

>  <PUBCHEM_EXACT_MASS>
117.078979

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H11NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
117.14634

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
63.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
117.078979

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  10  3

$$$$
1183
  Marvin  02260917012D          

 11 11  0  0  0  0            999 V2000
    3.5220    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1183

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
135

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyBoAABgCIAihSgAACCAAkIAAIiAEGiMgNJjKGNRqAcSMkwBELuYeKzBDOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-3-methoxy-benzaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-3-methoxybenzaldehyde

>  <PUBCHEM_IUPAC_NAME>
4-hydroxy-3-methoxybenzaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-hydroxy-3-methoxy-benzaldehyde

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-3-methoxy-benzaldehyde

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3

>  <PUBCHEM_NIST_INCHIKEY>
MWOOGOJBHIARFG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.2

>  <PUBCHEM_EXACT_MASS>
152.047344

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H8O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.14732

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)C=O)O

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.047344

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_BONDANNOTATIONS>
4  6  8
4  7  8
5  6  8
5  8  8
7  9  8
8  9  8

$$$$
1188
  Marvin  02260917012D          

 11 12  0  0  0  0            999 V2000
    3.0791    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    0.5071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.8206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1188

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
217

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjsAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgBgAAAHgAQAAAACAgBlgQFsBbJkACoAQdxdACAgC2XEKABUYGoVECASAhASCAUAIgIBSJAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,7-dihydropurine-2,6-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
3,7-dihydropurine-2,6-dione

>  <PUBCHEM_IUPAC_NAME>
3,7-dihydropurine-2,6-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,7-dihydropurine-2,6-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7H-xanthine

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)

>  <PUBCHEM_NIST_INCHIKEY>
LRFVTYWOQMYALW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.7

>  <PUBCHEM_EXACT_MASS>
152.033425

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H4N4O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.11086

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(N1)C(=O)NC(=O)N2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(N1)C(=O)NC(=O)N2

>  <PUBCHEM_CACTVS_TPSA>
86.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.033425

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
15

>  <PUBCHEM_BONDANNOTATIONS>
3  10  8
3  8  8
4  11  8
4  7  8
5  10  8
5  9  8
6  11  8
6  8  8
7  8  8
7  9  8

$$$$
1189
  Marvin  02260917012D          

 20 22  0  0  1  0            999 V2000
    4.3466    0.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2821   -0.2929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2851    1.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1322    2.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.8446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -2.1724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304   -0.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6155    0.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6169    1.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    1.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791    2.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  9 17  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1189

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
434

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgBgAAAHgAQCAAACBzhlgYFsBfMFgCoAQdxdACAgC0XEKABUAGoVECDWApAyCAeQIgPBSLTAGDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
9-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purine-2,6-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
9-[3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]-3H-purine-2,6-dione

>  <PUBCHEM_IUPAC_NAME>
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9-(3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl)xanthine

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)

>  <PUBCHEM_NIST_INCHIKEY>
UBORTCNDUKBEOP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-2.4

>  <PUBCHEM_EXACT_MASS>
284.075684

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H12N4O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
284.22548

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O

>  <PUBCHEM_CACTVS_TPSA>
146

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.075684

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
6

>  <PUBCHEM_BONDANNOTATIONS>
10  19  8
10  20  8
14  15  3
16  18  8
18  19  8
12  2  3
13  3  3
11  7  3
7  16  8
7  17  8
8  16  8
8  20  8
9  17  8
9  18  8

$$$$
1198
  Marvin  02260917012D          

 13 12  0  0  1  0            999 V2000
    4.2365    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  2  0  0  0  0
  5 13  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1198

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
233

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAIACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAADLJgAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-hydroxypropane-1,2,3-tricarboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
1-hydroxypropane-1,2,3-tricarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
1-hydroxypropane-1,2,3-tricarboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-hydroxypropane-1,2,3-tricarboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-hydroxypropane-1,2,3-tricarboxylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)

>  <PUBCHEM_NIST_INCHIKEY>
ODBLHEXUDAPZAU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.8

>  <PUBCHEM_EXACT_MASS>
192.027003

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H8O7

>  <PUBCHEM_MOLECULAR_WEIGHT>
192.12352

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(=O)O)O)C(=O)O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C(C(=O)O)O)C(=O)O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
132

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
192.027003

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
8  14  3
9  15  3

$$$$
1245
  Marvin  02260917012D          

 14 14  0  0  1  0            999 V2000
    2.3645   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1245

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
205

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyDoAABgCIAiDSCAICCAAgIAAIiAFGiIgNNjKGNRqAcCMkwBELuAfI7LzOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)acetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid

>  <PUBCHEM_IUPAC_NAME>
2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)ethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)acetic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)

>  <PUBCHEM_NIST_INCHIKEY>
CGQCWMIAEPEHNQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.2

>  <PUBCHEM_EXACT_MASS>
198.052823

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H10O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
198.1727

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C(C(=O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)C(C(=O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
87

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.052823

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
11  12  8
7  6  3
6  8  8
6  9  8
8  10  8
9  12  8

$$$$
1292
  Marvin  02260917012D          

 11 11  0  0  1  0            999 V2000
    1.6500    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1292

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
138

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIwCIAAAgCIAiDSCAICAAAgAAAIiAFACIgJNjKAFRCAcAAkwAEJmAeIyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-2-phenyl-acetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-2-phenylacetic acid

>  <PUBCHEM_IUPAC_NAME>
2-hydroxy-2-phenylacetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxy-2-phenyl-ethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-2-phenyl-acetic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)

>  <PUBCHEM_NIST_INCHIKEY>
IWYDHOAUDWTVEP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.6

>  <PUBCHEM_EXACT_MASS>
152.047344

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H8O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.14732

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(C(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(C(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.047344

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  4  3
4  6  8
4  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$
1321
  Marvin  02260917012D          

 28 27  0  0  1  0            999 V2000
   10.9383    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5108    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2253    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9398    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6542    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3688    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0832    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 25  1  0  0  0  0
  2 27  1  0  0  0  0
  3 23  2  0  0  0  0
  4 25  2  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1321

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
370

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgAIAACQCAAAAAAAAAAAAAEAAAABEBIAAAACQAAFAAADAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[1-(decanoyloxymethyl)-2-hydroxy-ethyl] decanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
decanoic acid [1-(hydroxymethyl)-2-(1-oxodecoxy)ethyl] ester

>  <PUBCHEM_IUPAC_NAME>
(1-decanoyloxy-3-hydroxypropan-2-yl) decanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1-decanoyloxy-3-hydroxy-propan-2-yl) decanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
capric acid [1-(capryloxymethyl)-2-hydroxy-ethyl] ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C23H44O5/c1-3-5-7-9-11-13-15-17-22(25)27-20-21(19-24)28-23(26)18-16-14-12-10-8-6-4-2/h21,24H,3-20H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
GNSDEDOVXZDMKM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
7.5

>  <PUBCHEM_EXACT_MASS>
400.318875

>  <PUBCHEM_MOLECULAR_FORMULA>
C23H44O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
400.59246

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC

>  <PUBCHEM_CACTVS_TPSA>
72.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.318875

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
22  61  3

$$$$
1531
  Marvin  02260917012D          

  7  6  0  0  0  0            999 V2000
    2.0930   -0.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.1662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095    0.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345   -1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1531

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
51.7

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADIihgAICAABAAgAAAAAAAAAAAAAAAAAAAAAAAAACEAAAAAAAQAABEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-2-methyl-propane-1,3-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-2-methylpropane-1,3-diol

>  <PUBCHEM_IUPAC_NAME>
2-amino-2-methylpropane-1,3-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-2-methyl-propane-1,3-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-2-methyl-propane-1,3-diol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3

>  <PUBCHEM_NIST_INCHIKEY>
UXFQFBNBSPQBJW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.8

>  <PUBCHEM_EXACT_MASS>
105.078979

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H11NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
105.13564

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CO)(CO)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CO)(CO)N

>  <PUBCHEM_CACTVS_TPSA>
66.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
105.078979

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
1647
  Marvin  02260917012D          

  5  4  0  0  0  0            999 V2000
    2.0930   -0.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  5  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1647

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
49.2

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAQAAAACADBAAQAAABAAAAQBAAAAAAAAAAAAAAAAIAAAAAAgAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-aminopropanenitrile

>  <PUBCHEM_IUPAC_CAS_NAME>
3-aminopropanenitrile

>  <PUBCHEM_IUPAC_NAME>
3-aminopropanenitrile

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-azanylpropanenitrile

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-aminopropionitrile

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2

>  <PUBCHEM_NIST_INCHIKEY>
AGSPXMVUFBBBMO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1

>  <PUBCHEM_EXACT_MASS>
70.053098

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H6N2

>  <PUBCHEM_MOLECULAR_WEIGHT>
70.09314

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CN)C#N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CN)C#N

>  <PUBCHEM_CACTVS_TPSA>
49.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
70.053098

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
1662
  Marvin  02260917012D          

 11 10  0  0  0  0            999 V2000
    3.8240    0.5482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.9913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.6588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490   -0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1662

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
158

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABYAAAAAQAAFIAAAAACIJgAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxy-3-methyl-pentanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-3-methylpentanedioic acid

>  <PUBCHEM_IUPAC_NAME>
3-hydroxy-3-methylpentanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-hydroxy-3-methyl-pentanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-3-methyl-glutaric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
NPOAOTPXWNWTSH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.2

>  <PUBCHEM_EXACT_MASS>
162.052823

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H10O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
162.1406

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC(=O)O)(CC(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC(=O)O)(CC(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
94.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
162.052823

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
1738
  Marvin  02260917012D          

 13 13  0  0  0  0            999 V2000
    3.5220    1.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1738

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
181

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACCAAgIAAIiAEGiIgNJjKGNRqAcCMkwBELuAeI7LzOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-hydroxy-3-methoxy-phenyl)acetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(4-hydroxy-3-methoxyphenyl)acetic acid

>  <PUBCHEM_IUPAC_NAME>
2-(4-hydroxy-3-methoxyphenyl)acetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-hydroxy-3-methoxy-phenyl)ethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-hydroxy-3-methoxy-phenyl)acetic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)

>  <PUBCHEM_NIST_INCHIKEY>
QRMZSPFSDQBLIX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.4

>  <PUBCHEM_EXACT_MASS>
182.057909

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H10O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
182.1733

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)CC(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)CC(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
66.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.057909

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
5  7  8
5  9  8
7  8  8
8  10  8
9  11  8

$$$$
1826
  Marvin  02260917012D          

 14 15  0  0  0  0            999 V2000
    2.0930    0.1461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3370    1.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6317    0.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -1.3428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734    0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1826

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
231

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADAzBngQ8zvLJkgCoAzT3TACCgCAxIiAI2aE+bJgIJvLClZOEcAhk0BHI2Ae82fOegEABAAACAAAAgAIAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(5-hydroxy-1H-indol-3-yl)acetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(5-hydroxy-1H-indol-3-yl)acetic acid

>  <PUBCHEM_IUPAC_NAME>
2-(5-hydroxy-1H-indol-3-yl)acetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(5-hydroxy-1H-indol-3-yl)ethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(5-hydroxy-1H-indol-3-yl)acetic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)

>  <PUBCHEM_NIST_INCHIKEY>
DUUGKQCEGZLZNO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.1

>  <PUBCHEM_EXACT_MASS>
191.058243

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H9NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
191.18336

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C=C1O)C(=CN2)CC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C=C1O)C(=CN2)CC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
73.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
191.058243

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
8

>  <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
12  13  8
4  7  8
4  8  8
5  10  8
5  6  8
5  7  8
6  8  8
7  11  8

$$$$
1833
  Marvin  02260917012D          

 14 15  0  0  0  0            999 V2000
    2.3645    0.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -1.4804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    1.5859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701   -0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1833

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
186

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQAAAADAzBngY+xvLJlACgAzRnRACCiCAxIiAI2aA+bJgMJuLEsZuEMChk0BHI6Aew0PIOgEABAAACAAAAgAIAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(5-methoxy-1H-indol-3-yl)ethanamine

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(5-methoxy-1H-indol-3-yl)ethanamine

>  <PUBCHEM_IUPAC_NAME>
2-(5-methoxy-1H-indol-3-yl)ethanamine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(5-methoxy-1H-indol-3-yl)ethanamine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(5-methoxy-1H-indol-3-yl)ethylamine

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3

>  <PUBCHEM_NIST_INCHIKEY>
JTEJPPKMYBDEMY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.5

>  <PUBCHEM_EXACT_MASS>
190.110613

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H14N2O

>  <PUBCHEM_MOLECULAR_WEIGHT>
190.24166

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)NC=C2CCN

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)NC=C2CCN

>  <PUBCHEM_CACTVS_TPSA>
51

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
190.110613

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  13  8
2  7  8
2  8  8
4  5  8
4  8  8
5  7  8
5  9  8
7  11  8
9  12  8

$$$$
1889
  Marvin  02260917012D          

 19 21  0  0  1  0            999 V2000
    5.6654   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777   -0.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  2  0  0  0  0
  3 15  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1889

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
335

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIwBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqCeWCl4BUIuYeI7OzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
7-hydroxy-2-(4-hydroxyphenyl)chroman-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
7-hydroxy-2-(4-hydroxyphenyl)-4-chromanone

>  <PUBCHEM_IUPAC_NAME>
7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-hydroxy-2-(4-hydroxyphenyl)chroman-4-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2

>  <PUBCHEM_NIST_INCHIKEY>
FURUXTVZLHCCNA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.2

>  <PUBCHEM_EXACT_MASS>
256.073559

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H12O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
256.25338

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O

>  <PUBCHEM_CACTVS_TPSA>
66.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
256.073559

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
18

>  <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  17  8
12  18  8
13  16  8
14  15  8
15  16  8
17  19  8
18  19  8
5  7  3
7  11  8
7  12  8
9  10  8
9  13  8

$$$$
1990
  Marvin  02260917012D          

  5  4  0  0  0  0            999 V2000
    2.0930    0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1990

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
42.9

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAUCAAAAACBgAACAABQAAAIAAEQEAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethanehydroxamic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
ethanehydroxamic acid

>  <PUBCHEM_IUPAC_NAME>
N-hydroxyacetamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-hydroxyethanamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ethanehydroxamic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)

>  <PUBCHEM_NIST_INCHIKEY>
RRUDCFGSUDOHDG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-1.6

>  <PUBCHEM_EXACT_MASS>
75.032028

>  <PUBCHEM_MOLECULAR_FORMULA>
C2H5NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
75.0666

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NO

>  <PUBCHEM_CACTVS_TPSA>
49.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
75.032028

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

$$$$
1995
  Marvin  02260917012D          

 12 11  0  0  1  0            999 V2000
    2.0930    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1995

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
177

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADSjBgAQCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACABIAgCAEQAAEFgCQAACIAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-acetamido-4-methyl-pentanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-acetamido-4-methylpentanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-acetamido-4-methylpentanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-acetamido-4-methyl-pentanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-acetamido-4-methyl-valeric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)

>  <PUBCHEM_NIST_INCHIKEY>
WXNXCEHXYPACJF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.5

>  <PUBCHEM_EXACT_MASS>
173.105193

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H15NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
173.2096

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(C(=O)O)NC(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC(C(=O)O)NC(=O)C

>  <PUBCHEM_CACTVS_TPSA>
66.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
173.105193

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
7  16  3

$$$$
2002
  Marvin  02260917012D          

 18 19  0  0  1  0            999 V2000
    6.2815    0.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2179   -0.8833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5379    0.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    1.2992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -1.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742   -0.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868    1.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2432    2.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2002

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
332

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADCjBngQ+yPLJkgCoAzX3XACCgCAxAiAI2aG4ZJgKIPLAkbGEYAhklgDYyAeY2fKOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-acetamido-3-(1H-indol-3-yl)propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-acetamido-3-(1H-indol-3-yl)propanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-acetamido-3-(1H-indol-3-yl)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-acetamido-3-(1H-indol-3-yl)propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-acetamido-3-(1H-indol-3-yl)propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)

>  <PUBCHEM_NIST_INCHIKEY>
DZTHIGRZJZPRDV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.1

>  <PUBCHEM_EXACT_MASS>
246.100442

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H14N2O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
246.26186

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
82.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.100442

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
10  13  8
12  15  8
13  16  8
15  16  8
4  10  8
4  11  8
8  6  3
7  11  8
7  9  8
9  10  8
9  12  8

$$$$
2082
  Marvin  02260917012D          

 18 19  0  0  0  0            999 V2000
    3.7935    0.9644    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2617   -0.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0241   -1.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176    0.8033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   -0.5245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0241    0.1394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991    0.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4366   -0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742   -1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2082

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
291

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgQQAAAACAiFVgKz2bbJlAioASRifACCgC2hGrAJmTgwdJmIaKLgmZGUIAxokQJoyCcQAAAAAAQAACAAACAACAAAQAAAQAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate

>  <PUBCHEM_IUPAC_CAS_NAME>
N-[6-(propylthio)-1H-benzimidazol-2-yl]carbamic acid methyl ester

>  <PUBCHEM_IUPAC_NAME>
methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[6-(propylthio)-1H-benzimidazol-2-yl]carbamic acid methyl ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)

>  <PUBCHEM_NIST_INCHIKEY>
HXHWSAZORRCQMX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.9

>  <PUBCHEM_EXACT_MASS>
265.088497

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H15N3O2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
265.3314

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
67

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
265.088497

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_BONDANNOTATIONS>
11  14  8
4  12  8
4  7  8
5  12  8
5  8  8
7  10  8
7  8  8
8  11  8
9  10  8
9  14  8

$$$$
2116
  Marvin  02260917012D          

 31 32  0  0  1  0            999 V2000
    4.9740   -2.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215   -1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5465   -1.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215   -1.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9618   -1.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2021   -0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7867   -1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -0.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0271   -0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1313   -2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4423    0.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2673    0.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6826    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7923    0.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5076    0.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    1.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2729    1.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7478    1.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1631    2.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9881    2.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7533    3.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 18 21  1  0  0  0  0
 19 24  2  0  0  0  0
 19 27  1  0  0  0  0
 20 22  2  0  0  0  0
 20 28  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2116

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
503

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAACRAAAAGgAACAAADUSAmAACBoAABgCAAgBAAAACCAAgIAAAiAAECIgMJiKGMBqCeCCkwBEIuAfAwPAOwQADAAAYAACCAAYAADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chroman-6-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-6-chromanol

>  <PUBCHEM_IUPAC_NAME>
2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chroman-6-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3

>  <PUBCHEM_NIST_INCHIKEY>
GVJHHUAWPYXKBD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
10.7

>  <PUBCHEM_EXACT_MASS>
430.381081

>  <PUBCHEM_MOLECULAR_FORMULA>
C29H50O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
430.7061

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O

>  <PUBCHEM_CACTVS_TPSA>
29.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.381081

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
31

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
9

>  <PUBCHEM_BONDANNOTATIONS>
12  14  8
12  19  8
14  20  8
16  52  3
19  24  8
20  22  8
22  24  8
3  11  3
7  38  3

$$$$
2117
  Marvin  02260917012D          

 34 35  0  0  1  0            999 V2000
    5.9600   -2.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075   -1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5325   -1.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075   -1.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9478   -1.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1880   -0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7728   -1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9600   -0.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0131   -0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1172   -2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4283    0.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2533    0.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6685    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7783    0.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4935    0.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9089    1.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2588    1.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7339    1.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1491    2.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9741    2.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7393    3.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 14  1  0  0  0  0
  2 24  1  0  0  0  0
  2 33  1  0  0  0  0
  3 33  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 19 22  1  0  0  0  0
 20 24  2  0  0  0  0
 20 27  1  0  0  0  0
 21 23  2  0  0  0  0
 21 28  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
 26 29  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2117

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
602

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAACRAAAAGgAAAAAADUSAmAACDoAABACIAgDQCAACCAAgIAAAiAAECIgMJiKEMBqCOiCkwBEIqAfAwPAOwQADAAAYAACCAAYAADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chroman-6-yl] acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-6-chromanyl] ester

>  <PUBCHEM_IUPAC_NAME>
[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chroman-6-yl] ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3

>  <PUBCHEM_NIST_INCHIKEY>
ZAKOWWREFLAJOT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
10.8

>  <PUBCHEM_EXACT_MASS>
472.391646

>  <PUBCHEM_MOLECULAR_FORMULA>
C31H52O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
472.74278

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C(=C(C(=C1C)OC(=O)C)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C(=C(C(=C1C)OC(=O)C)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C

>  <PUBCHEM_CACTVS_TPSA>
35.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.391646

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
34

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
13  14  8
13  20  8
14  21  8
17  55  3
20  24  8
21  23  8
23  24  8
4  12  3
8  41  3

$$$$
2181
  Marvin  02260917012D          

 12 13  0  0  1  0            999 V2000
    4.5080   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2181

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
136

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAAAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAAABgAAAHAAQAAAADCjBGgQ8gJLIEACgAjBnRACCgCAxAiAI2KA4ZJgIIOLA0ZGEIAhgkADIyAcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2-piperidyl)pyridine

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(2-piperidinyl)pyridine

>  <PUBCHEM_IUPAC_NAME>
3-piperidin-2-ylpyridine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-piperidin-2-ylpyridine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-piperidyl)pyridine

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2

>  <PUBCHEM_NIST_INCHIKEY>
MTXSIJUGVMTTMU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1

>  <PUBCHEM_EXACT_MASS>
162.115698

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H14N2

>  <PUBCHEM_MOLECULAR_WEIGHT>
162.23156

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCNC(C1)C2=CN=CC=C2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCNC(C1)C2=CN=CC=C2

>  <PUBCHEM_CACTVS_TPSA>
24.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
162.115698

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
11  12  8
2  10  8
2  12  8
3  8  3
8  10  8
8  9  8
9  11  8

$$$$
2193
  Marvin  02260917012D          

 21 24  0  0  1  0            999 V2000
    7.1363    1.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849   -0.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -0.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993   -0.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -0.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    0.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    1.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    1.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -1.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    0.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -1.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  2  0  0  0  0
 13 15  1  0  0  0  0
 16 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2193

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
546

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGDIAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiMCPgAAAAAAAAACAAAQAACAAAAAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

>  <PUBCHEM_IUPAC_NAME>
10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-quinone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
AEMFNILZOJDQLW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.7

>  <PUBCHEM_EXACT_MASS>
286.19328

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H26O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
286.40854

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C

>  <PUBCHEM_CACTVS_TPSA>
34.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.19328

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
10

>  <PUBCHEM_BONDANNOTATIONS>
3  10  3
4  8  3
5  11  3
6  17  3
7  18  3

$$$$
2244
  Marvin  02260917012D          

 13 13  0  0  0  0            999 V2000
    3.0791   -0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2244

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
212

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJzaENRqCe2Cl4BEIuYeIyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-acetoxybenzoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-acetoxybenzoic acid

>  <PUBCHEM_IUPAC_NAME>
2-acetyloxybenzoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-acetyloxybenzoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-acetoxybenzoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)

>  <PUBCHEM_NIST_INCHIKEY>
BSYNRYMUTXBXSQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.2

>  <PUBCHEM_EXACT_MASS>
180.042259

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H8O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.15742

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1=CC=CC=C1C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1=CC=CC=C1C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
63.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.042259

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  6  8
5  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$
2266
  Marvin  02260917012D          

 13 12  0  0  0  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2266

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
147

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAAACAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
nonanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
nonanedioic acid

>  <PUBCHEM_IUPAC_NAME>
nonanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
nonanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
azelaic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)

>  <PUBCHEM_NIST_INCHIKEY>
BDJRBEYXGGNYIS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.6

>  <PUBCHEM_EXACT_MASS>
188.104859

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H16O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
188.22094

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CCCC(=O)O)CCCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CCCC(=O)O)CCCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
74.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
188.104859

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
2331
  Marvin  02260917012D          

  9  9  0  0  0  0            999 V2000
    1.6500    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2331

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
106

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADACBmAAwAIBAAACIAiFSEACCAAAkAAAIiAEABMgIIDKAlRGAIQBggAAIiYcYiACOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
benzamide

>  <PUBCHEM_IUPAC_CAS_NAME>
benzamide

>  <PUBCHEM_IUPAC_NAME>
benzamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
benzamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzamide

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)

>  <PUBCHEM_NIST_INCHIKEY>
KXDAEFPNCMNJSK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.6

>  <PUBCHEM_EXACT_MASS>
121.052764

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H7NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
121.13658

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(=O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(=O)N

>  <PUBCHEM_CACTVS_TPSA>
43.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
121.052764

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  5  8
4  6  8
5  7  8
6  8  8
7  8  8

$$$$
2355
  Marvin  02260917012D          

 16 18  0  0  0  0            999 V2000
    6.0576   -1.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105   -1.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    1.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769   -1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480   -1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624   -1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105    0.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5391   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629   -0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629   -1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769    1.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2355

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
325

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAEiB8AAAGgAAAAAADASgmAIyDsAABECIAqjSiAACCAAkIAAIiAEGCMgMJzaENBqCO2Cl4BUIqYfK7PzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methoxyfuro[3,2-g]chromen-7-one

>  <PUBCHEM_IUPAC_CAS_NAME>
4-methoxy-7-furo[3,2-g]chromenone

>  <PUBCHEM_IUPAC_NAME>
4-methoxyfuro[3,2-g]chromen-7-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methoxyfuro[3,2-g]chromen-7-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methoxyfuro[3,2-g]chromen-7-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3

>  <PUBCHEM_NIST_INCHIKEY>
BGEBZHIAGXMEMV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.3

>  <PUBCHEM_EXACT_MASS>
216.042259

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H8O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
216.18952

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C2C=CC(=O)OC2=CC3=C1C=CO3

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C2C=CC(=O)OC2=CC3=C1C=CO3

>  <PUBCHEM_CACTVS_TPSA>
48.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
216.042259

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
1  13  8
1  8  8
11  13  8
12  14  8
14  15  8
2  15  8
2  9  8
5  11  8
5  7  8
5  8  8
6  12  8
6  7  8
6  9  8
8  10  8
9  10  8

$$$$
2518
  Marvin  02260917012D          

 13 13  0  0  0  0            999 V2000
    3.5220    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2518

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
212

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwDoAAAgCIAiDSCAACAAAgIAAIiAAGiMgJJiKCERKAcAEkwBEJmYeAwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3,4-dihydroxyphenyl)prop-2-enoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(3,4-dihydroxyphenyl)-2-propenoic acid

>  <PUBCHEM_IUPAC_NAME>
3-(3,4-dihydroxyphenyl)prop-2-enoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3,4-dihydroxyphenyl)prop-2-enoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3,4-dihydroxyphenyl)acrylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)

>  <PUBCHEM_NIST_INCHIKEY>
QAIPRVGONGVQAS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.2

>  <PUBCHEM_EXACT_MASS>
180.042259

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H8O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.15742

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C=CC(=O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C=CC(=O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
77.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.042259

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
10

>  <PUBCHEM_BONDANNOTATIONS>
11  12  1
5  6  8
5  7  8
6  8  8
7  10  8
8  9  8
9  10  8

$$$$
2519
  Marvin  02260917012D          

 14 15  0  0  0  0            999 V2000
    3.0791    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    0.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305    1.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2519

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
293

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgBgAAAHgAAAAAACAgBlgQHsBcMEACoAQdxdACAgC0XEKABUAGoVECASAhASCAUAIgIByJAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3,7-trimethylpurine-2,6-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
1,3,7-trimethylpurine-2,6-dione

>  <PUBCHEM_IUPAC_NAME>
1,3,7-trimethylpurine-2,6-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3,7-trimethylpurine-2,6-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3,7-trimethylxanthine

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

>  <PUBCHEM_NIST_INCHIKEY>
RYYVLZVUVIJVGH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.1

>  <PUBCHEM_EXACT_MASS>
194.080376

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H10N4O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
194.1906

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=NC2=C1C(=O)N(C(=O)N2C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=NC2=C1C(=O)N(C(=O)N2C)C

>  <PUBCHEM_CACTVS_TPSA>
58.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.080376

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
3  10  8
3  8  8
4  11  8
4  7  8
5  10  8
5  9  8
6  11  8
6  8  8
7  8  8
7  9  8

$$$$
2526
  Marvin  02260917012D          

 10  9  0  0  0  0            999 V2000
    2.8075    0.2958    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    1.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -0.4187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2526

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
125

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBAOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACBSggAIAAAAAAxAAQAAAAIAAAAAAAAAAAAAAAAABEAAAAAAAQAABAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-hydroxy-1-(hydroxymethyl)ethyl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
[2-hydroxy-1-(hydroxymethyl)ethyl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
1,3-dihydroxypropan-2-yl dihydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-dihydroxypropan-2-yl dihydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-hydroxy-1-methylol-ethyl) dihydrogen phosphate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)

>  <PUBCHEM_NIST_INCHIKEY>
DHCLVCXQIBBOPH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.9

>  <PUBCHEM_EXACT_MASS>
172.013675

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H9O6P

>  <PUBCHEM_MOLECULAR_WEIGHT>
172.073721

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(CO)OP(=O)(O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(CO)OP(=O)(O)O)O

>  <PUBCHEM_CACTVS_TPSA>
107

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.013675

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
2682
  Marvin  02260917012D          

 17 16  0  0  0  0            999 V2000
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2682

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
123

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
hexadecan-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
1-hexadecanol

>  <PUBCHEM_IUPAC_NAME>
hexadecan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexadecan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hexadecan-1-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3

>  <PUBCHEM_NIST_INCHIKEY>
BXWNKGSJHAJOGX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
7.3

>  <PUBCHEM_EXACT_MASS>
242.260966

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H34O

>  <PUBCHEM_MOLECULAR_WEIGHT>
242.44056

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCO

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
242.260966

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
2859
  Marvin  02260917012D          

 11 12  0  0  1  0            999 V2000
    4.9514    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2859

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
154

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAEgAAAAAAAAAwAAAABIAAAAAAAAAAGgAACAAACBSggAIAAAAABgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAACQAAFAAADAAHAYAwAAAAAAAAAAAACAAAQAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
7-oxabicyclo[4.1.0]heptane-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_CAS_NAME>
7-oxabicyclo[4.1.0]heptane-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_NAME>
7-oxabicyclo[4.1.0]heptane-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-oxabicyclo[4.1.0]heptane-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-oxabicyclo[4.1.0]heptane-2,3,4,5-tetrol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H10O5/c7-1-2(8)4(10)6-5(11-6)3(1)9/h1-10H

>  <PUBCHEM_NIST_INCHIKEY>
ZHMWOVGZCINIHW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.7

>  <PUBCHEM_EXACT_MASS>
162.052823

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H10O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
162.1406

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1(C(C(C2C(C1O)O2)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1(C(C(C2C(C1O)O2)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
93.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
162.052823

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
6  1  3
7  1  3
8  2  3
9  3  3
10  4  3
11  5  3

$$$$
2879
  Marvin  02260917012D          

  8  8  0  0  0  0            999 V2000
    2.3645    1.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2879

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
62.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methylphenol

>  <PUBCHEM_IUPAC_CAS_NAME>
4-methylphenol

>  <PUBCHEM_IUPAC_NAME>
4-methylphenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methylphenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methylphenol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3

>  <PUBCHEM_NIST_INCHIKEY>
IWDCLRJOBJJRNH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.9

>  <PUBCHEM_EXACT_MASS>
108.057515

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H8O

>  <PUBCHEM_MOLECULAR_WEIGHT>
108.13782

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)O

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
108.057515

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
2  3  8
2  4  8
3  5  8
4  6  8
5  7  8
6  7  8

$$$$
2901
  Marvin  02260917012D          

  9  9  0  0  0  0            999 V2000
    3.9492    0.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7931    1.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1588    0.5917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437   -0.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763   -0.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112   -0.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312   -1.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563   -1.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287    0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2901

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
127

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADIiBgAAACABAAgAIAACQCAAAAAAAAAAAAAGAAAACABIAgAAAQAAEEAAAAAGYSAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-aminocyclopentanecarboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
1-aminocyclopentanecarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
1-aminocyclopentane-1-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-azanylcyclopentane-1-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-aminocyclopentanecarboxylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)

>  <PUBCHEM_NIST_INCHIKEY>
NILQLFBWTXNUOE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-2.6

>  <PUBCHEM_EXACT_MASS>
129.078979

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H11NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
129.15704

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(C1)(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(C1)(C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
63.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
129.078979

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
2969
  Marvin  02260917012D          

 12 11  0  0  0  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2969

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
110

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
decanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
decanoic acid

>  <PUBCHEM_IUPAC_NAME>
decanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
decanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
capric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)

>  <PUBCHEM_NIST_INCHIKEY>
GHVNFZFCNZKVNT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
4.1

>  <PUBCHEM_EXACT_MASS>
172.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
172.2646

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.14633

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
3126
  Marvin  02260917012D          

 21 20  0  0  1  0            999 V2000
    3.5220    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.5404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2393    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3126

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
200

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYCAABAAgAAAAAAAAAAAAAAAAAAAIAAAAACEAIAgAAAQAAFEAAAAAGQwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminooctadecane-1,3-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-aminooctadecane-1,3-diol

>  <PUBCHEM_IUPAC_NAME>
2-aminooctadecane-1,3-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyloctadecane-1,3-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminooctadecane-1,3-diol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3

>  <PUBCHEM_NIST_INCHIKEY>
OTKJDMGTUTTYMP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
5.8

>  <PUBCHEM_EXACT_MASS>
301.29808

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H39NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
301.50776

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC(C(CO)N)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(C(CO)N)O

>  <PUBCHEM_CACTVS_TPSA>
66.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
301.29808

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
13  40  3
16  45  3

$$$$
3269
  Marvin  02260917012D          

 21 24  0  0  1  0            999 V2000
    7.5784    1.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6285    0.2949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -1.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414   -0.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269   -0.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -0.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220    0.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220   -0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8036    0.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125    0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -1.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    1.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617   -0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -1.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -1.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3269

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
411

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgJNiKCERKAcAAkwBEJmAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

>  <PUBCHEM_IUPAC_NAME>
13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3

>  <PUBCHEM_NIST_INCHIKEY>
PROQIPRRNZUXQM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.5

>  <PUBCHEM_EXACT_MASS>
288.172545

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H24O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
288.38136

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O

>  <PUBCHEM_CACTVS_TPSA>
60.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.172545

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
9

>  <PUBCHEM_BONDANNOTATIONS>
8  1  3
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
11  2  3
20  21  8
4  14  3
5  10  3
6  13  3
7  12  3

$$$$
3417
  Marvin  02260917012D          

  8  8  0  0  1  0            999 V2000
    3.6020    0.0231    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    0.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    0.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3417

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
138

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAOAIAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGggACCAACBSogAICAAAABBAAQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3-methyloxiran-2-yl)phosphonic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(3-methyl-2-oxiranyl)phosphonic acid

>  <PUBCHEM_IUPAC_NAME>
(3-methyloxiran-2-yl)phosphonic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3-methyloxiran-2-yl)phosphonic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-methyloxiran-2-yl)phosphonic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)

>  <PUBCHEM_NIST_INCHIKEY>
YMDXZJFXQJVXBF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.4

>  <PUBCHEM_EXACT_MASS>
138.008195

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H7O4P

>  <PUBCHEM_MOLECULAR_WEIGHT>
138.059041

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(O1)P(=O)(O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(O1)P(=O)(O)O

>  <PUBCHEM_CACTVS_TPSA>
70.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
138.008195

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
6  9  3
7  10  3

$$$$
3469
  Marvin  02260917012D          

 11 11  0  0  0  0            999 V2000
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3469

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
157

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwDoAAAgCIAiDSCAACAAAkIAAIiAEGCMgIJzaCFRKAcUAl4BEImYfKyDCOAQABAAAIAAACAAIAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,5-dihydroxybenzoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2,5-dihydroxybenzoic acid

>  <PUBCHEM_IUPAC_NAME>
2,5-dihydroxybenzoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,5-dihydroxybenzoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,5-dihydroxybenzoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)

>  <PUBCHEM_NIST_INCHIKEY>
WXTMDXOMEHJXQO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.6

>  <PUBCHEM_EXACT_MASS>
154.026609

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H6O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.12014

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1O)C(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1O)C(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
77.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.026609

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
9

>  <PUBCHEM_BONDANNOTATIONS>
5  6  8
5  7  8
6  9  8
7  8  8
8  10  8
9  10  8

$$$$
3485
  Marvin  02260917012D          

  7  6  0  0  0  0            999 V2000
    1.6500    0.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3485

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
51.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAIAAAAAAAAIAAgQgAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAAIAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
pentanedial

>  <PUBCHEM_IUPAC_CAS_NAME>
pentanedial

>  <PUBCHEM_IUPAC_NAME>
pentanedial

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pentanedial

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
glutaraldehyde

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2

>  <PUBCHEM_NIST_INCHIKEY>
SXRSQZLOMIGNAQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.5

>  <PUBCHEM_EXACT_MASS>
100.05243

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H8O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
100.11582

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CC=O)CC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CC=O)CC=O

>  <PUBCHEM_CACTVS_TPSA>
34.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
100.05243

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

$$$$
3593
  Marvin  02260917012D          

 22 24  0  0  1  0            999 V2000
    5.9369    0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -2.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3793   -2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492    0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888   -1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 17  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 20  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3593

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
413

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGiMgNJzaGNRqCeWOl4BULuQfI7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-chromanone

>  <PUBCHEM_IUPAC_NAME>
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-2,3-dihydrochromen-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3

>  <PUBCHEM_NIST_INCHIKEY>
AIONOLUJZLIMTK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.4

>  <PUBCHEM_EXACT_MASS>
302.079038

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H14O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
302.27876

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
96.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.079038

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
63

>  <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  15  8
12  16  8
13  17  8
14  20  8
15  18  8
16  19  8
17  21  8
18  19  8
20  21  8
7  9  3
9  13  8
9  14  8

$$$$
3657
  Marvin  02260917012D          

  5  4  0  0  0  0            999 V2000
    5.2300   -0.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -1.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480    0.4481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838    0.4481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -0.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3657

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
42.9

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYADMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABgAUCAAAAAAAAAABAABQAAAIAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
hydroxyurea

>  <PUBCHEM_IUPAC_CAS_NAME>
hydroxyurea

>  <PUBCHEM_IUPAC_NAME>
hydroxyurea

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-hydroxyurea

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hydroxyurea

>  <PUBCHEM_NIST_INCHI>
InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)

>  <PUBCHEM_NIST_INCHIKEY>
VSNHCAURESNICA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-1.8

>  <PUBCHEM_EXACT_MASS>
76.027277

>  <PUBCHEM_MOLECULAR_FORMULA>
CH4N2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
76.05466

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(=O)(N)NO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(=O)(N)NO

>  <PUBCHEM_CACTVS_TPSA>
75.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
76.027277

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
4

$$$$
3661
  Marvin  02260917012D          

 21 23  0  0  1  0            999 V2000
    4.2365    0.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5770    2.8542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9712    1.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4826    0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6961    1.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7047    0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1645    3.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3661

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
353

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAABgAAAAABAAAAHgAACAAADTzhmAYyCIMABgCIAiDSCAACAAAgAAAIiAEIAIgIMDaAlRCGYAAn4AGIiAeYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenyl-propanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-2-phenylpropanoic acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester

>  <PUBCHEM_IUPAC_NAME>
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenyl-propanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-2-phenyl-propionic acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3

>  <PUBCHEM_NIST_INCHIKEY>
RKUNBYITZUJHSG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.8

>  <PUBCHEM_EXACT_MASS>
289.167794

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H23NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
289.36942

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3

>  <PUBCHEM_CACTVS_TPSA>
49.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
289.167794

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
14  15  3
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
20  21  8
5  22  3
6  23  3

$$$$
3712
  Marvin  02260917012D          

 11 12  0  0  0  0            999 V2000
    4.9232    1.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.1411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    0.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3712

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
138

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADAjhngY8wPLJkgCgAzRnRACCgCAxAiAI2aA4bJgINuLAkZGEcAhm0AHI2AewwOAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1H-indol-3-ylmethanol

>  <PUBCHEM_IUPAC_CAS_NAME>
1H-indol-3-ylmethanol

>  <PUBCHEM_IUPAC_NAME>
1H-indol-3-ylmethanol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1H-indol-3-ylmethanol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1H-indol-3-ylmethanol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2

>  <PUBCHEM_NIST_INCHIKEY>
IVYPNXXAYMYVSP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.1

>  <PUBCHEM_EXACT_MASS>
147.068414

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H9NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
147.17386

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)CO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)CO

>  <PUBCHEM_CACTVS_TPSA>
36

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
147.068414

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
2  5  8
2  6  8
3  4  8
3  5  8
3  7  8
4  6  8
5  9  8
7  10  8
9  11  8

$$$$
3744
  Marvin  02260917012D          

 14 15  0  0  0  0            999 V2000
    5.9868    1.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    0.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    1.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3744

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
217

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADAjBngQ8yPLJkgCoAzT3TACCgCAxAiAI2aE4ZJgIIPLAkZGEYAhkkADIyAeY2fKOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(1H-indol-3-yl)propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(1H-indol-3-yl)propanoic acid

>  <PUBCHEM_IUPAC_NAME>
3-(1H-indol-3-yl)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(1H-indol-3-yl)propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(1H-indol-3-yl)propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)

>  <PUBCHEM_NIST_INCHIKEY>
GOLXRNDWAUTYKT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.8

>  <PUBCHEM_EXACT_MASS>
189.078979

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H11NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
189.21054

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)CCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)CCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
53.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
189.078979

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
12  13  8
3  7  8
3  8  8
4  5  8
4  8  8
5  10  8
5  7  8
7  11  8

$$$$
3806
  Marvin  02260917012D          

 13 14  0  0  0  0            999 V2000
    3.8066   -1.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -1.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    1.7946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162   -0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162    0.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637   -0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3806

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
280

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwMAAAAAAAAAAAAAAAAAAAAAAAAAAyQAAAAAAAAACJAAAAGgAACAAADASAmAAwBoAAAgCIAqBSAAACAAAkIAAIiAEGCMgIJjaCFRKAcUAk4BEImYeLyLCOgAABAAAYAAAAAAIAADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-hydroxynaphthalene-1,4-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
5-hydroxynaphthalene-1,4-dione

>  <PUBCHEM_IUPAC_NAME>
5-hydroxynaphthalene-1,4-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-hydroxynaphthalene-1,4-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-hydroxy-1,4-naphthoquinone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H

>  <PUBCHEM_NIST_INCHIKEY>
KQPYUDDGWXQXHS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.9

>  <PUBCHEM_EXACT_MASS>
174.031694

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H6O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
174.15284

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C(=O)C=CC2=O)C(=C1)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C(=O)C=CC2=O)C(=C1)O

>  <PUBCHEM_CACTVS_TPSA>
54.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
174.031694

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
4  5  8
4  6  8
5  8  8
6  10  8
8  11  8

$$$$
3845
  Marvin  02260917012D          

 14 15  0  0  0  0            999 V2000
    4.2364    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884   -0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4358   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4358    0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3845

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
309

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQCAAADAyBmAAwyILAAgCIAqTSSACCAAAlAgAIiAGAZMgKJDrAlbGEMYhgkADY2ccYiICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-oxo-1H-quinoline-2-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
4-oxo-1H-quinoline-2-carboxylic acid

>  <PUBCHEM_IUPAC_NAME>
4-oxo-1H-quinoline-2-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxo-1H-quinoline-2-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-keto-1H-quinoline-2-carboxylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)

>  <PUBCHEM_NIST_INCHIKEY>
HCZHHEIFKROPDY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.3

>  <PUBCHEM_EXACT_MASS>
189.042593

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H7NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
189.16748

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
66.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
189.042593

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  13  8
4  5  8
4  7  8
5  6  8
5  9  8
6  11  8
6  8  8
7  10  8
8  10  8
9  12  8

$$$$
3848
  Marvin  02260917012D          

 12 12  0  0  1  0            999 V2000
    3.7934    0.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3848

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
150

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIwCIAAAgCIAiDSCAICAAAgAAAIiAFAAIgJMDKAERCAYAAkwAEJiAeIyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-3-phenyl-propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-3-phenylpropanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-hydroxy-3-phenylpropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxy-3-phenyl-propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-3-phenyl-propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)

>  <PUBCHEM_NIST_INCHIKEY>
VOXXWSYKYCBWHO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.1

>  <PUBCHEM_EXACT_MASS>
166.062994

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H10O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
166.1739

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC(C(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CC(C(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.062994

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  1  3
10  12  8
11  12  8
6  7  8
6  8  8
7  10  8
8  11  8

$$$$
3857
  Marvin  02260917012D          

 10  9  0  0  1  0            999 V2000
    2.8075   -0.0784    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.6361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -0.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3857

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
174

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBCOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHggQCCAACCjJgAQACABAAhAIQACQCIAAAAAAAAAAAIGAAAACAAAAAAAAQAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-phosphono-propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-phosphonopropanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-amino-3-phosphonopropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-phosphono-propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-phosphono-propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)

>  <PUBCHEM_NIST_INCHIKEY>
LBTABPSJONFLPO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-5.2

>  <PUBCHEM_EXACT_MASS>
169.014009

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H8NO5P

>  <PUBCHEM_MOLECULAR_WEIGHT>
169.073081

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)N)P(=O)(O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C(=O)O)N)P(=O)(O)O

>  <PUBCHEM_CACTVS_TPSA>
121

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
169.014009

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
9  13  3

$$$$
3858
  Marvin  02260917012D          

 15 15  0  0  1  0            999 V2000
    3.7935    1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3858

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
231

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAwCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkgAAIiAfLyPCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(phenylmethyl)butanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(phenylmethyl)butanedioic acid

>  <PUBCHEM_IUPAC_NAME>
2-(phenylmethyl)butanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(phenylmethyl)butanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(benzyl)succinic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)

>  <PUBCHEM_NIST_INCHIKEY>
GTOFKXZQQDSVFH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.2

>  <PUBCHEM_EXACT_MASS>
208.073559

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H12O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
208.21058

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC(CC(=O)O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CC(CC(=O)O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
74.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.073559

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  14  8
13  15  8
14  15  8
5  16  3
8  10  8
8  11  8

$$$$
3871
  Marvin  02260917012D          

 23 23  0  0  1  0            999 V2000
    3.5220   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3871

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
343

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
9

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyhexane-1,2,3,5,6-pentol

>  <PUBCHEM_IUPAC_CAS_NAME>
4-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]hexane-1,2,3,5,6-pentol

>  <PUBCHEM_IUPAC_NAME>
4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxyhexane-1,2,3,5,6-pentol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2

>  <PUBCHEM_NIST_INCHIKEY>
VQHSOMBJVWLPSR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-5.2

>  <PUBCHEM_EXACT_MASS>
344.131862

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H24O11

>  <PUBCHEM_MOLECULAR_WEIGHT>
344.31236

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OC(C(CO)O)C(C(CO)O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C1C(C(C(C(O1)OC(C(CO)O)C(C(CO)O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
201

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.131862

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
9

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
16  20  3
14  2  3
17  2  3
12  3  3
13  4  3
15  5  3
18  6  3
19  7  3
21  9  3

$$$$
3893
  Marvin  02260917012D          

 14 13  0  0  0  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3893

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
132

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
dodecanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
dodecanoic acid

>  <PUBCHEM_IUPAC_NAME>
dodecanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dodecanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
lauric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)

>  <PUBCHEM_NIST_INCHIKEY>
POULHZVOKOAJMA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
4.2

>  <PUBCHEM_EXACT_MASS>
200.17763

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H24O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
200.31776

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
200.17763

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
3931
  Marvin  02260917012D          

 20 19  0  0  0  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2393    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9538    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  3  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  3  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3931

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
267

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
octadeca-9,12-dienoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
octadeca-9,12-dienoic acid

>  <PUBCHEM_IUPAC_NAME>
octadeca-9,12-dienoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
octadeca-9,12-dienoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
octadeca-9,12-dienoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)

>  <PUBCHEM_NIST_INCHIKEY>
OYHQOLUKZRVURQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
6.8

>  <PUBCHEM_EXACT_MASS>
280.24023

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H32O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
280.44548

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.24023

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
12  15  1
17  19  1

$$$$
4114
  Marvin  02260917012D          

 16 18  0  0  0  0            999 V2000
    6.0576    0.0595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105    0.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    1.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769   -1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480   -1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624   -1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576   -1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105   -1.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5391   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629   -1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629   -0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769    1.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4114

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
325

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAEiB8AAAGgAAAAAADASgmAIyDsAABECIAqjSiAICCAAkIAAIiAFGiMgNJzaENR6CO2Kl4BUKqYeI7PzOIAADCAAIQABAAAYQABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
9-methoxyfuro[3,2-g]chromen-7-one

>  <PUBCHEM_IUPAC_CAS_NAME>
9-methoxy-7-furo[3,2-g]chromenone

>  <PUBCHEM_IUPAC_NAME>
9-methoxyfuro[3,2-g]chromen-7-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9-methoxyfuro[3,2-g]chromen-7-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9-methoxyfuro[3,2-g]chromen-7-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3

>  <PUBCHEM_NIST_INCHIKEY>
QXKHYNVANLEOEG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.9

>  <PUBCHEM_EXACT_MASS>
216.042259

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H8O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
216.18952

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2

>  <PUBCHEM_CACTVS_TPSA>
48.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
216.042259

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
1  13  8
1  6  8
11  13  8
12  14  8
14  15  8
2  15  8
2  8  8
5  10  8
5  11  8
5  6  8
6  9  8
7  10  8
7  12  8
7  8  8
8  9  8

$$$$
4377
  Marvin  02260917012D          

  7  6  0  0  1  0            999 V2000
    4.5080   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4377

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
72.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCALAAgAIAACQCAAAAAAAAAAAAIGIAAACAAAAACAAQAAAEAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(methylamino)propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(methylamino)propanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-(methylamino)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(methylamino)propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(methylamino)propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)

>  <PUBCHEM_NIST_INCHIKEY>
GDFAOVXKHJXLEI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.5

>  <PUBCHEM_EXACT_MASS>
103.063329

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H9NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
103.11976

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)O)NC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)O)NC

>  <PUBCHEM_CACTVS_TPSA>
49.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
103.063329

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
4  5  3

$$$$
4650
  Marvin  02260917012D          

  8  8  0  0  0  0            999 V2000
    2.3644    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4650

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
149

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAiAAAAAAAAAAAAAAAAGgAAAAAACASAgAAAAAAAAACIAKBSAAAAAAAgAAAICAAAAEgAAAAAAAAAAAAAAAAIAYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,4-benzoquinone

>  <PUBCHEM_IUPAC_CAS_NAME>
1,4-benzoquinone

>  <PUBCHEM_IUPAC_NAME>
cyclohexa-2,5-diene-1,4-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cyclohexa-2,5-diene-1,4-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
p-benzoquinone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H

>  <PUBCHEM_NIST_INCHIKEY>
AZQWKYJCGOJGHM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.2

>  <PUBCHEM_EXACT_MASS>
108.021129

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H4O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
108.09476

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=O)C=CC1=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=O)C=CC1=O

>  <PUBCHEM_CACTVS_TPSA>
34.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
108.021129

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
4668
  Marvin  02260917012D          

 18 17  0  0  0  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  3  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4668

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
209

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
hexadec-9-enoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
9-hexadecenoic acid

>  <PUBCHEM_IUPAC_NAME>
hexadec-9-enoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexadec-9-enoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hexadec-9-enoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)

>  <PUBCHEM_NIST_INCHIKEY>
SECPZKHBENQXJG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
6.4

>  <PUBCHEM_EXACT_MASS>
254.22458

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H30O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
254.4082

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC=CCCCCCCCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC=CCCCCCCCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.22458

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
13  16  1

$$$$
4678
  Marvin  02260917012D          

 14 13  0  0  1  0            999 V2000
    4.2365    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.0784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095    0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345   -1.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4678

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
182

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADhThgAYCAALAAgAIAAEQEAIAAAAAAAAAAIFIAAACEBAAgAAEQAAHFgCQAAAiAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-butanamide

>  <PUBCHEM_IUPAC_CAS_NAME>
2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide

>  <PUBCHEM_IUPAC_NAME>
2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-butanamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-butyramide

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)

>  <PUBCHEM_NIST_INCHIKEY>
SNPLKNRPJHDVJA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.9

>  <PUBCHEM_EXACT_MASS>
205.131408

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H19NO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
205.25146

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(CO)C(C(=O)NCCCO)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(CO)C(C(=O)NCCCO)O

>  <PUBCHEM_CACTVS_TPSA>
89.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
205.131408

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
7  15  3

$$$$
4788
  Marvin  02260917012D          

 20 21  0  0  0  0            999 V2000
    2.8075    0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4788

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
312

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAwBoAAAgCIAqBSAAACAAAkIAAIiAEGCMgIJzaCFRKAcUAl4BUImQeI7OTOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-1-propanone

>  <PUBCHEM_IUPAC_NAME>
3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2

>  <PUBCHEM_NIST_INCHIKEY>
VGEREEWJJVICBM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
274.084124

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H14O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
274.26866

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
98

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
274.084124

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
50

>  <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  14  8
11  17  8
12  18  8
13  15  8
14  16  8
15  19  8
16  19  8
17  20  8
18  20  8
8  11  8
8  12  8

$$$$
4813
  Marvin  02260917012D          

 18 19  0  0  0  0            999 V2000
    3.5220    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  3  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4813

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
282

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAwBoAAAgCAAiBCAAACAAAgIAAIiAAGiIgJJyKCERKAcAElwBUJmAeA4BQOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[2-(3,4-dihydroxyphenyl)vinyl]benzene-1,3-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
5-[2-(3,4-dihydroxyphenyl)vinyl]benzene-1,3-diol

>  <PUBCHEM_IUPAC_NAME>
5-[2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[2-(3,4-dihydroxyphenyl)vinyl]resorcinol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H

>  <PUBCHEM_NIST_INCHIKEY>
CDRPUGZCRXZLFL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.9

>  <PUBCHEM_EXACT_MASS>
244.073559

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H12O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
244.24268

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C=CC2=CC(=CC(=C2)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C=CC2=CC(=CC(=C2)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
80.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
244.073559

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
80

>  <PUBCHEM_BONDANNOTATIONS>
10  15  8
11  14  8
12  16  8
13  17  8
14  18  8
15  18  8
16  17  8
5  10  8
5  11  8
6  12  8
6  9  8
7  8  1
9  13  8

$$$$
4840
  Marvin  02260917012D          

 21 23  0  0  0  0            999 V2000
    3.7935    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5756    0.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5756   -1.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  3  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 18  2  3  0  0  0
 19 20  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4840

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
412

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAEgBAAAAHgAAAAAADATBmAcwDoMABACIAiFSEACCCAAgIAAIiAAOiMgdJiKEsRqkMCIkxhGOqYeQwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(1,3-benzodioxol-5-yl)-1-(1-piperidyl)penta-2,4-dien-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
5-(1,3-benzodioxol-5-yl)-1-(1-piperidyl)-1-penta-2,4-dienone

>  <PUBCHEM_IUPAC_NAME>
5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(1,3-benzodioxol-5-yl)-1-piperidin-1-yl-penta-2,4-dien-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(1,3-benzodioxol-5-yl)-1-piperidino-penta-2,4-dien-1-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2

>  <PUBCHEM_NIST_INCHIKEY>
MXXWOMGUGJBKIW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.5

>  <PUBCHEM_EXACT_MASS>
285.136493

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H19NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
285.33766

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3

>  <PUBCHEM_CACTVS_TPSA>
38.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
285.136493

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
11  12  1
13  15  8
13  16  8
14  16  8
14  19  8
15  20  8
17  18  1
19  20  8

$$$$
4953
  Marvin  02260917012D          

 24 24  0  0  1  0            999 V2000
    9.3606   -2.1242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8871   -1.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7664    3.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3375    3.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9085   -1.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2410   -2.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9085   -1.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5759   -2.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4959   -3.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4564   -2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3210   -3.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0587   -2.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455   -2.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8433   -2.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609   -2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6229   -0.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6229    0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3375    0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3375    1.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0519    1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0519    2.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 12  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  2  3  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  2  3  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4953

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
476

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAARAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAICCAAAAgCIAKDSCAAAAAAgAAAICAEAAEgAFBIAAQAAUAAEgAAIEYOIwAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[2-(3-hydroxyoct-1-enyl)-5-oxo-cyclopent-3-en-1-yl]hept-5-enoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
7-[2-(3-hydroxyoct-1-enyl)-5-oxo-1-cyclopent-3-enyl]-5-heptenoic acid

>  <PUBCHEM_IUPAC_NAME>
7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[2-(3-hydroxyoct-1-enyl)-5-oxo-cyclopent-3-en-1-yl]hept-5-enoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[2-(3-hydroxyoct-1-enyl)-5-keto-cyclopent-3-en-1-yl]hept-5-enoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)

>  <PUBCHEM_NIST_INCHIKEY>
MYHXHCUNDDAEOZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.6

>  <PUBCHEM_EXACT_MASS>
334.214409

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H30O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
334.4498

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(C=CC1C=CC(=O)C1CC=CCCCC(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(C=CC1C=CC(=O)C1CC=CCCCC(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
74.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.214409

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
7

>  <PUBCHEM_BONDANNOTATIONS>
10  14  1
16  19  1
12  2  3
5  7  3
6  10  3

$$$$
5054
  Marvin  02260917012D          

  8  8  0  0  0  0            999 V2000
    3.0790    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5054

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
64.9

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAACASAkAAwBoAAAgCAACBCAAACAAAgIAAIiAAGCIgIJyKCERKAcAAlwBUImAeAYAQAAAAACAAAAAAAAAAQAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
benzene-1,3-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
benzene-1,3-diol

>  <PUBCHEM_IUPAC_NAME>
benzene-1,3-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
benzene-1,3-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
resorcinol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H

>  <PUBCHEM_NIST_INCHIKEY>
GHMLBKRAJCXXBS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.8

>  <PUBCHEM_EXACT_MASS>
110.036779

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H6O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
110.11064

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)O)O

>  <PUBCHEM_CACTVS_TPSA>
40.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
110.036779

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_BONDANNOTATIONS>
3  5  8
3  6  8
4  5  8
4  7  8
6  8  8
7  8  8

$$$$
5056
  Marvin  02260917012D          

 17 18  0  0  0  0            999 V2000
    1.6500   -2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  3  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5056

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
246

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAwBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJyKCERKAcAAlwBUImAeA4BQOIAABCAAAAABAAAIQAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
5-[2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol

>  <PUBCHEM_IUPAC_NAME>
5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[2-(4-hydroxyphenyl)vinyl]resorcinol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H

>  <PUBCHEM_NIST_INCHIKEY>
LUKBXSAWLPMMSZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.1

>  <PUBCHEM_EXACT_MASS>
228.078644

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H12O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
228.24328

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
60.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.078644

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
20

>  <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  14  8
12  15  8
13  16  8
15  17  8
16  17  8
4  8  8
4  9  8
5  12  8
5  13  8
6  7  1
8  11  8
9  10  8

$$$$
5143
  Marvin  02260917012D          

 12 13  0  0  0  0            999 V2000
    3.8597    0.6635    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5279    1.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6061    1.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -1.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.0004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5143

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
303

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiMABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHgQQQAAADACB2AAwAYBAAAKIAiFSEHDCABAkAAAIiBkABMgIIDKAlRGAIQBggAAIiYcYiACOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,1-dioxo-1,2-benzothiazol-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
1,1-dioxo-1,2-benzothiazol-3-one

>  <PUBCHEM_IUPAC_NAME>
1,1-dioxo-1,2-benzothiazol-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,1-dioxo-1,2-benzothiazol-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,1-diketo-1,2-benzothiazol-3-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)

>  <PUBCHEM_NIST_INCHIKEY>
CVHZOJJKTDOEJC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.9

>  <PUBCHEM_EXACT_MASS>
182.999014

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H5NO3S

>  <PUBCHEM_MOLECULAR_WEIGHT>
183.1845

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)NS2(=O)=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)NS2(=O)=O

>  <PUBCHEM_CACTVS_TPSA>
63.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.999014

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
6  7  8
6  9  8
7  10  8
9  11  8

$$$$
5145
  Marvin  02260917012D          

 20 21  0  0  1  0            999 V2000
    4.2365    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5145

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
300

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAACAAADBSwmAMwDoAABgCAAiBCAAACCAAgIAAIiAAGCIgdNyKEMRqieCClwBEPuAfA4CwOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_NAME>
2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylol-6-(2-methylolphenoxy)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2

>  <PUBCHEM_NIST_INCHIKEY>
NGFMICBWJRZIBI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-1.2

>  <PUBCHEM_EXACT_MASS>
286.105253

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H18O7

>  <PUBCHEM_MOLECULAR_WEIGHT>
286.27782

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
120

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.105253

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
11  13  3
14  15  8
14  16  8
15  17  8
16  19  8
17  20  8
19  20  8
12  2  3
8  3  3
9  4  3
10  5  3

$$$$
5146
  Marvin  02260917012D          

  9  9  0  0  0  0            999 V2000
    2.0930   -0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5146

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
83

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIwBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgINyKCERKAcAAlwBEImAeAwCAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(hydroxymethyl)phenol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(hydroxymethyl)phenol

>  <PUBCHEM_IUPAC_NAME>
2-(hydroxymethyl)phenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(hydroxymethyl)phenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylolphenol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2

>  <PUBCHEM_NIST_INCHIKEY>
CQRYARSYNCAZFO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.7

>  <PUBCHEM_EXACT_MASS>
124.05243

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H8O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
124.13722

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)CO)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)CO)O

>  <PUBCHEM_CACTVS_TPSA>
40.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
124.05243

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  6  8
4  7  8
6  8  8
7  9  8
8  9  8

$$$$
5156
  Marvin  02260917012D          

 18 20  0  0  1  0            999 V2000
    2.9565   -0.0844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1762    2.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372   -1.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372   -0.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -0.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517   -1.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517    0.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -1.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565   -1.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806   -0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169    0.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4384    0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7002   -2.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9235    0.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1793    1.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193    1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5156

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
500

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAyQAAAAAAAAEiIAAAAGgAAAAAADxSggAICCAAABACIAqDSCAAAAAAgAAAICAEAAEgABBIAIAACEAAEgAAIIYOKyPCPgAAAAAAAAACAAAIAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g]benzofuran-2,8-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g]benzofuran-2,8-dione

>  <PUBCHEM_IUPAC_NAME>
3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g]benzofuran-2,8-quinone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3

>  <PUBCHEM_NIST_INCHIKEY>
XJHDMGJURBVLLE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.3

>  <PUBCHEM_EXACT_MASS>
246.125594

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H18O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
246.30162

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2CCC3(C=CC(=O)C(=C3C2OC1=O)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C2CCC3(C=CC(=O)C(=C3C2OC1=O)C)C

>  <PUBCHEM_CACTVS_TPSA>
43.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.125594

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
5  1  3
10  15  3
4  7  3
6  12  3

$$$$
5202
  Marvin  02260917012D          

 13 14  0  0  0  0            999 V2000
    2.0930    0.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -1.4804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3370    1.5859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -0.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734    0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5202

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
174

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADAzBngQ8xvLJkgCgAzRnRACCgCAxIiAI2aA+bJgIJuLCkZOEcAhk0BHI2Aew0PIOgEABAAACAAAAgAIAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2-aminoethyl)-1H-indol-5-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(2-aminoethyl)-1H-indol-5-ol

>  <PUBCHEM_IUPAC_NAME>
3-(2-aminoethyl)-1H-indol-5-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-azanylethyl)-1H-indol-5-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-aminoethyl)-1H-indol-5-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2

>  <PUBCHEM_NIST_INCHIKEY>
QZAYGJVTTNCVMB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.2

>  <PUBCHEM_EXACT_MASS>
176.094963

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H12N2O

>  <PUBCHEM_MOLECULAR_WEIGHT>
176.21508

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C=C1O)C(=CN2)CCN

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C=C1O)C(=CN2)CCN

>  <PUBCHEM_CACTVS_TPSA>
62

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
176.094963

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
8

>  <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
12  13  8
2  7  8
2  8  8
4  5  8
4  8  8
5  10  8
5  7  8
7  11  8

$$$$
5281
  Marvin  02260917012D          

 20 19  0  0  0  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2393    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9538    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
202

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
stearic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
stearic acid

>  <PUBCHEM_IUPAC_NAME>
octadecanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
octadecanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
stearic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)

>  <PUBCHEM_NIST_INCHIKEY>
QIQXTHQIDYTFRH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
7.4

>  <PUBCHEM_EXACT_MASS>
284.27153

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H36O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
284.47724

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.27153

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
5408
  Marvin  02260917012D          

 21 24  0  0  1  0            999 V2000
    7.1363    1.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993   -0.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849   -0.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -0.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    1.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    0.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799   -0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -1.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -1.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5408

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
508

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGDIAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAIAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_NAME>
17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
MUMGGOZAMZWBJJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.3

>  <PUBCHEM_EXACT_MASS>
288.20893

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H28O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
288.42442

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.20893

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_BONDANNOTATIONS>
10  29  3
3  22  3
4  16  3
5  23  3
6  24  3
7  18  3

$$$$
5425
  Marvin  02260917012D          

 10  9  0  0  1  0            999 V2000
    4.2365    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5425

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
156

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYACABAAgAIAACQCAIAAAAAAAAAAIHAAAADEBwAAAAAQAAHMAABAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-hydroxy-butanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-hydroxybutanedioic acid

>  <PUBCHEM_IUPAC_NAME>
2-amino-3-hydroxybutanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-hydroxy-butanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-hydroxy-succinic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
YYLQUHNPNCGKJQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-4.4

>  <PUBCHEM_EXACT_MASS>
149.032422

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H7NO5

>  <PUBCHEM_MOLECULAR_WEIGHT>
149.10208

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)O)(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C(=O)O)O)(C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
121

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
149.032422

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
8  1  3
7  6  3

$$$$
5610
  Marvin  02260917012D          

 10 10  0  0  0  0            999 V2000
    2.3644   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5610

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
87.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADATBmAQwBoBAAgCAAiBCAAACAAAgIAAIiIAGCIgIJiKCkROAcAAk0BEImAeQwIAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(2-aminoethyl)phenol

>  <PUBCHEM_IUPAC_CAS_NAME>
4-(2-aminoethyl)phenol

>  <PUBCHEM_IUPAC_NAME>
4-(2-aminoethyl)phenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-azanylethyl)phenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2-aminoethyl)phenol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2

>  <PUBCHEM_NIST_INCHIKEY>
DZGWFCGJZKJUFP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.1

>  <PUBCHEM_EXACT_MASS>
137.084064

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H11NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
137.17904

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CCN)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CCN)O

>  <PUBCHEM_CACTVS_TPSA>
46.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
137.084064

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
4  6  8
4  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$
5641
  Marvin  02260917012D          

  6  5  0  0  0  0            999 V2000
    3.0791    0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5641

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
52.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAAAACggAICCABABAAIAAAAGAAAAAAAAAAAAAAAAAEAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl carbamate

>  <PUBCHEM_IUPAC_CAS_NAME>
carbamic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME>
ethyl carbamate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl carbamate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
urethan

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)

>  <PUBCHEM_NIST_INCHIKEY>
JOYRKODLDBILNP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.2

>  <PUBCHEM_EXACT_MASS>
89.047678

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H7NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
89.09318

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)N

>  <PUBCHEM_CACTVS_TPSA>
52.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
89.047678

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

$$$$
5699
  Marvin  02260917012D          

 15 16  0  0  0  0            999 V2000
    5.6788   -1.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -0.2678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.6803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884   -0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    0.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359   -0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    0.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5699

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
336

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQCAAADAyBmAAwzoLAAgCIAqTSSACCAAAlIgAIiAGHTMgKJjrSlbOEcYhkwBHY2ceayLCOAAABAAACEAAAAAIAAAQgAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
8-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
8-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid

>  <PUBCHEM_IUPAC_NAME>
8-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-hydroxy-4-keto-1H-quinoline-2-carboxylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)

>  <PUBCHEM_NIST_INCHIKEY>
FBZONXHGGPHHIY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.9

>  <PUBCHEM_EXACT_MASS>
205.037508

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H7NO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
205.16688

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
86.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
205.037508

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
16

>  <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  14  8
13  14  8
5  6  8
5  8  8
6  10  8
6  7  8
7  11  8
7  9  8
8  12  8
9  12  8

$$$$
5753
  Marvin  02260917012D          

 25 28  0  0  1  0            999 V2000
    3.9559    0.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5852    1.8799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1998    2.2202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993   -0.5947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0993    0.2303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -1.0072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.5947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9196   -1.0129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849    0.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    0.4817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6703    0.2303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799   -0.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614   -0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259   -0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363    1.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -1.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9435    1.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
  2 21  2  0  0  0  0
  3 24  2  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 14  1  6  0  0  0
  8  9  1  1  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  1  0  0  0
 12 10  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  1  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  2  0  0  0  0
 19 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5753

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
638

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGDIAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAEgAEBIAAQAAQAAEgAAIAQOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,11S,13S,14S,17S)-17-glycoloyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
OMFXVFTZEKFJBZ-HJTSIMOOSA-N

>  <PUBCHEM_XLOGP3>
1.9

>  <PUBCHEM_EXACT_MASS>
346.214409

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H30O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
346.4605

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O

>  <PUBCHEM_CACTVS_TPSA>
74.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.214409

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
20

>  <PUBCHEM_BONDANNOTATIONS>
12  1  5
11  21  5
5  26  6
6  17  5
7  27  5
8  28  6
9  20  5

$$$$
5754
  Marvin  02260917012D          

 26 29  0  0  1  0            999 V2000
    6.6263    1.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9696    1.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993   -0.3249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -0.7374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.3249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8799    0.7515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3849    0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -0.7431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6703    0.5001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799   -0.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -1.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
 13  2  1  1  0  0  0
  3 22  2  0  0  0  0
  4 26  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 14  1  1  0  0  0
  8  9  1  0  0  0  0
  8 16  1  6  0  0  0
  9 12  1  1  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  1  0  0  0
 13 11  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  1  0  0  0
 14 15  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 20 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5754

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
684

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGDIAAAAGgAACAAAD1SggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAEgAEBIAAQAAQAAFgAAIAQPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,11S,13S,14S,17R)-17-glycoloyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
JYGXADMDTFJGBT-VWUMJDOOSA-N

>  <PUBCHEM_XLOGP3>
1.6

>  <PUBCHEM_EXACT_MASS>
362.209324

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H30O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
362.4599

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O

>  <PUBCHEM_CACTVS_TPSA>
94.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.209324

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
26

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
15

>  <PUBCHEM_BONDANNOTATIONS>
10  1  6
12  21  5
13  2  5
6  17  5
7  27  6
8  28  5
9  29  6

$$$$
5756
  Marvin  02260917012D          

 21 24  0  0  1  0            999 V2000
    7.5784    1.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6285    0.2949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -1.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    0.7075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5414   -0.1176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269   -0.5301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1125   -0.1176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3220    0.9589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220   -0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8036    0.2949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1125    0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -1.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    1.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617   -0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -1.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -1.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
 11  2  1  6  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  6  0  0  0
  7 12  1  0  0  0  0
  7 15  1  1  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5756

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
411

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgJNiKCERKAcAAkwBEJmAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

>  <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
PROQIPRRNZUXQM-ZXXIGWHRSA-N

>  <PUBCHEM_XLOGP3>
2.5

>  <PUBCHEM_EXACT_MASS>
288.172545

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H24O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
288.38136

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O

>  <PUBCHEM_CACTVS_TPSA>
60.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.172545

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
9

>  <PUBCHEM_BONDANNOTATIONS>
8  1  5
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
11  2  6
20  21  8
4  14  5
5  22  6
6  23  5
7  24  6

$$$$
5757
  Marvin  02260917012D          

 20 23  0  0  1  0            999 V2000
    7.5784    1.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -1.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    0.7075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5414   -0.1176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269   -0.5301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1125   -0.1176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3220    0.9589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220   -0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125    0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8036    0.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -1.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    1.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617   -0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -1.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -1.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  6 10  1  0  0  0  0
  6 14  1  1  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5757

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
382

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgINiKCERKAcAAkwBEImAeAwPAPoAABAAAQAADAAAYAACAAAIAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

>  <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
VOXZDWNPVJITMN-ZBRFXRBCSA-N

>  <PUBCHEM_XLOGP3>
4

>  <PUBCHEM_EXACT_MASS>
272.17763

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H24O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
272.38196

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O

>  <PUBCHEM_CACTVS_TPSA>
40.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.17763

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
9

>  <PUBCHEM_BONDANNOTATIONS>
7  1  5
14  16  8
14  17  8
16  18  8
17  19  8
18  20  8
19  20  8
3  13  5
4  21  6
5  22  5
6  23  6

$$$$
5778
  Marvin  02260917012D          

 11 12  0  0  0  0            999 V2000
    2.3645    1.0313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.0451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.2827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5778

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
143

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjgABAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgB+AAAHAQQAAAACAgBVwSH8b7JkAigAQZhZACA0C3RGLABUbQoVBCASABgSEAUBAwIAAJAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
6-methylsulfanyl-7H-purine

>  <PUBCHEM_IUPAC_CAS_NAME>
6-(methylthio)-7H-purine

>  <PUBCHEM_IUPAC_NAME>
6-methylsulfanyl-7H-purine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methylsulfanyl-7H-purine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(methylthio)-7H-purine

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
UIJIQXGRFSPYQW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.1

>  <PUBCHEM_EXACT_MASS>
166.031317

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H6N4S

>  <PUBCHEM_MOLECULAR_WEIGHT>
166.20364

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CSC1=NC=NC2=C1NC=N2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CSC1=NC=NC2=C1NC=N2

>  <PUBCHEM_CACTVS_TPSA>
54.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.031317

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
4

>  <PUBCHEM_BONDANNOTATIONS>
2  6  8
2  9  8
3  7  8
3  9  8
4  10  8
4  7  8
5  10  8
5  8  8
6  7  8
6  8  8

$$$$
5780
  Marvin  02260917012D          

 12 11  0  0  1  0            999 V2000
    4.2365   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  8  2  1  6  0  0  0
  9  3  1  1  0  0  0
 10  4  1  6  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5780

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
105

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAAAQAAFAAABAAHAYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol

>  <PUBCHEM_IUPAC_NAME>
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
FBPFZTCFMRRESA-JGWLITMVSA-N

>  <PUBCHEM_XLOGP3>
-3.1

>  <PUBCHEM_EXACT_MASS>
182.079038

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H14O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
182.17176

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(C(CO)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
121

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.079038

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
7  1  6
8  2  6
9  3  5
10  4  6

$$$$
5785
  Marvin  02260917012D          

 12 12  0  0  1  0            999 V2000
    4.2017    0.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364   -0.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    1.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042   -1.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0991   -1.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6538    0.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5342   -0.1826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7496    0.0724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7892   -0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781    0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6142   -0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  1 12  1  0  0  0  0
  8  2  1  1  0  0  0
  3 10  1  0  0  0  0
  4  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5785

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
232

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAABgCIAIBQAAIACAAgIAAAAAFAAEgREBYAAAQAQAAF4AAHAADCIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-furan-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-3-furanone

>  <PUBCHEM_IUPAC_NAME>
(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyfuran-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-furan-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-furan-3-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2/t2-,5+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
TYQCGQRIZGCHNB-JLAZNSOCSA-N

>  <PUBCHEM_XLOGP3>
-1.8

>  <PUBCHEM_EXACT_MASS>
176.032088

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H8O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
176.12412

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C1C(=O)C(=C(O1)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]([C@@H]1C(=O)C(=C(O1)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
107

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
176.032088

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
8

>  <PUBCHEM_BONDANNOTATIONS>
8  2  5
7  13  6

$$$$
5789
  Marvin  02260917012D          

 17 18  0  0  1  0            999 V2000
    3.7465   -1.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816   -2.4548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7970   -2.3685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.7824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.5448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -1.7873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0791   -0.5177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4115   -1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -1.7873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9764   -2.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  8  2  1  1  0  0  0
  3 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 16  2  0  0  0  0
  9  6  1  6  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  6  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5789

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
381

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCAAADBThgAYDAAPABgCIAgFWUACAAAAAAAAAAAEIAECBEAIAgQAOQAAPByIDAMCwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]-5-methylpyrimidine-2,4-dione

>  <PUBCHEM_IUPAC_NAME>
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(2R,4S,5R)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-quinone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
IQFYYKKMVGJFEH-XLPZGREQSA-N

>  <PUBCHEM_XLOGP3>
-1.2

>  <PUBCHEM_EXACT_MASS>
242.090272

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H14N2O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
242.22856

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O

>  <PUBCHEM_CACTVS_TPSA>
99.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
242.090272

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
11  12  6
13  15  8
15  16  8
8  2  5
6  13  8
6  14  8
9  6  6
7  14  8
7  16  8

$$$$
5801
  Marvin  02260917012D          

  8  8  0  0  0  0            999 V2000
    2.0930    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5801

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
74.9

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAACAyBkAAwxoBAAgCAACRCQACCAAAgIgAIiAAHbIgKJiKSkZOAcABk0BEI2AeQQAAAAAAAAAAAEAAAAAAAAAAgAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminophenol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-aminophenol

>  <PUBCHEM_IUPAC_NAME>
2-aminophenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanylphenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminophenol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2

>  <PUBCHEM_NIST_INCHIKEY>
CDAWCLOXVUBKRW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.6

>  <PUBCHEM_EXACT_MASS>
109.052764

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H7NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
109.12588

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)N)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)N)O

>  <PUBCHEM_CACTVS_TPSA>
46.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
109.052764

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
7

>  <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  5  8
4  6  8
5  7  8
6  8  8
7  8  8

$$$$
5810
  Marvin  02260917012D          

  9  9  0  0  1  0            999 V2000
    5.0991   -1.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   -0.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780    1.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016    0.6800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -0.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5342    0.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6141   -0.5895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8691    0.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  1  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5810

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
125

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYACALAAgAIAACQCAAAAAAAAAAAAIGIAAACEBIAgCAEQAAGEACQAADaEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,4R)-4-hydroxy-2-pyrrolidinecarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,4R)-4-hydroxyproline

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
PMMYEEVYMWASQN-DMTCNVIQSA-N

>  <PUBCHEM_XLOGP3_AA>
-3.3

>  <PUBCHEM_EXACT_MASS>
131.058243

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H9NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
131.12986

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(CNC1C(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H](CN[C@@H]1C(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
69.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
131.058243

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
7  1  6
6  9  5

$$$$
5814
  Marvin  02260917012D          

 12 12  0  0  1  0            999 V2000
    2.8075    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5814

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
142

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADBThmAYwBoBAAgCAAiBCAAACAAAgIAAIiIAGiIgLNiKCkROAcAEk0BEJmAfQ8LQOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(1S)-2-amino-1-hydroxy-ethyl]benzene-1,2-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol

>  <PUBCHEM_IUPAC_NAME>
4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(1S)-2-azanyl-1-hydroxy-ethyl]benzene-1,2-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(1S)-2-amino-1-hydroxy-ethyl]pyrocatechol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
SFLSHLFXELFNJZ-MRVPVSSYSA-N

>  <PUBCHEM_XLOGP3>
-1.2

>  <PUBCHEM_EXACT_MASS>
169.073893

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H11NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
169.17784

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C(CN)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1[C@@H](CN)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
86.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
169.073893

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
10

>  <PUBCHEM_BONDANNOTATIONS>
5  1  6
10  12  8
11  12  8
6  8  8
6  9  8
8  10  8
9  11  8

$$$$
5816
  Marvin  02260917012D          

 13 13  0  0  1  0            999 V2000
    2.8075    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.9529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5816

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
154

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADBThmAYyBoLAAgCAAiBCAAACAAAgIAAIiIAOiIgLNiKCkROEcAEk0BEZmAfQ8LYOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

>  <PUBCHEM_IUPAC_NAME>
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]pyrocatechol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
UCTWMZQNUQWSLP-VIFPVBQESA-N

>  <PUBCHEM_XLOGP3>
-1.4

>  <PUBCHEM_EXACT_MASS>
183.089543

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H13NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
183.20442

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CNCC(C1=CC(=C(C=C1)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CNC[C@@H](C1=CC(=C(C=C1)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
72.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
183.089543

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
10

>  <PUBCHEM_BONDANNOTATIONS>
5  1  5
10  12  8
11  12  8
6  8  8
6  9  8
8  10  8
9  11  8

$$$$
5839
  Marvin  02260917012D          

 26 29  0  0  1  0            999 V2000
    3.9559    0.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    1.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5852    1.8799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1998    2.2202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993   -0.5947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3849   -1.0072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993    0.2303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6703   -0.5947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9196   -1.0129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6703    0.2303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849    0.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    0.4817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799   -0.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614   -0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259   -0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363    1.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -1.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9435    1.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  2 20  2  0  0  0  0
  3 22  2  0  0  0  0
  4 25  2  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  1  0  0  0
  7  9  1  0  0  0  0
  7 15  1  6  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  1  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 21  1  1  0  0  0
 11 12  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  1  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
 19 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5839

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
682

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGDIAAAAGgAACAAADxSggAICAAAAAgCIAqhSgAIAAAAgAAAACAFAAEgAEBIAAQAAQAAEgAAIAQOLzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxy-1-oxoethyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carboxaldehyde

>  <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyethanoyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,11S,13R,14S,17S)-17-glycoloyl-11-hydroxy-3-keto-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
PQSUYGKTWSAVDQ-ZVIOFETBSA-N

>  <PUBCHEM_XLOGP3>
1.1

>  <PUBCHEM_EXACT_MASS>
360.193674

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H28O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
360.44402

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=O)O

>  <PUBCHEM_CACTVS_TPSA>
91.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.193674

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
26

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
20

>  <PUBCHEM_BONDANNOTATIONS>
11  1  5
10  21  5
13  22  5
6  27  6
7  28  5
8  20  5
9  29  6

$$$$
5862
  Marvin  02260917012D          

  7  6  0  0  1  0            999 V2000
    2.0930   -0.9818    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5862

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
75.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASACABAAgQIAACQCAAAAAAAAAAAAIGAAAACAAAAAAAAQAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-amino-3-sulfanyl-propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-amino-3-mercaptopropanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2R)-2-amino-3-sulfanylpropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-azanyl-3-sulfanyl-propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-amino-3-mercapto-propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
XUJNEKJLAYXESH-REOHCLBHSA-N

>  <PUBCHEM_XLOGP3>
-2.5

>  <PUBCHEM_EXACT_MASS>
121.019749

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H7NO2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
121.15818

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)N)S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H](C(=O)O)N)S

>  <PUBCHEM_CACTVS_TPSA>
63.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
121.019749

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  4  6

$$$$
5870
  Marvin  02260917012D          

 20 23  0  0  1  0            999 V2000
    7.5783    1.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -1.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414   -0.0648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5414    0.7602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269   -0.4773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1124   -0.0648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269    1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124    0.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -1.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220    1.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035    0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    1.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617   -0.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992   -1.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -1.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  1  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  6  0  0  0
  6  9  1  0  0  0  0
  6 14  1  1  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5870

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
418

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADwSAmAAyBoAAAgCIAqBSAAACAAAgIAAIiAEGCIgIJjKCERKAcAAkwBEImAeIyPCPoAABAAAQAADAAAYAACAAAAAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

>  <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
DNXHEGUUPJUMQT-CBZIJGRNSA-N

>  <PUBCHEM_XLOGP3>
3.1

>  <PUBCHEM_EXACT_MASS>
270.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
270.36608

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.16198

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
18

>  <PUBCHEM_BONDANNOTATIONS>
14  16  8
14  17  8
16  18  8
17  19  8
18  20  8
19  20  8
3  21  6
4  13  5
5  22  5
6  23  6

$$$$
5879
  Marvin  02260917012D          

 21 24  0  0  1  0            999 V2000
    2.0920   -1.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5784    1.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -0.0648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3617   -0.4830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269   -0.4773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5414   -0.0648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3550   -1.3423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5414    0.7603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1125    0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -1.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269    1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -1.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -1.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681    0.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220    1.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8036    0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -1.3482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5414    1.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  6  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  1  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  6  0  0  0
  6  8  1  0  0  0  0
  6 14  1  1  0  0  0
  7 12  1  0  0  0  0
  7 15  1  1  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  1  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5879

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
459

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgAIAIAQAAAAAAAAAAAAAAEAAAAAEBIAAAAAQAAEAAAAAAGIyPCPgAAAAAAAAADAAAYAACAAAAAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

>  <PUBCHEM_IUPAC_NAME>
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
QGXBDMJGAMFCBF-HLUDHZFRSA-N

>  <PUBCHEM_XLOGP3>
3.7

>  <PUBCHEM_EXACT_MASS>
290.22458

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H30O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
290.4403

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.22458

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
20  1  6
3  22  6
4  16  5
5  23  5
6  24  6
7  25  6
8  21  5

$$$$
5881
  Marvin  02260917012D          

 21 24  0  0  1  0            999 V2000
    7.5784    1.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -1.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -0.0648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8269   -0.4773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5414   -0.0648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5414    0.7603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3617   -0.4830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1125    0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269    1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -1.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220    1.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8036    0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -1.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    1.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681    0.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -1.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -1.3482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
 21  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  5  1  0  0  0  0
  4 11  1  6  0  0  0
  5  6  1  0  0  0  0
  5 10  1  1  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  1  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5881

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
508

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGCIAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAAgAEBIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAAAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

>  <PUBCHEM_IUPAC_NAME>
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
FMGSKLZLMKYGDP-USOAJAOKSA-N

>  <PUBCHEM_XLOGP3>
3.2

>  <PUBCHEM_EXACT_MASS>
288.20893

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H28O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
288.42442

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.20893

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
21  2  5
3  22  6
4  23  5
5  24  6
6  17  5
7  18  5

$$$$
5897
  Marvin  02260917012D          

 17 19  0  0  0  0            999 V2000
    6.7876   -1.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4914    0.3153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6589    1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3128    0.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630   -0.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050    0.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2548   -0.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1334    0.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6165   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844    0.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7012   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7014    0.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4413   -0.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164    0.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8765   -0.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0344   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8243   -0.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5897

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
301

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAGABQAAAHgAQAAAADAiBmAAywILAAACIAiVSUACCAAAhAgAIiAAAZIgIICLAkZGEIAhglADIyAcQgMAOiAAAQAAQAAAQAACAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(9H-fluoren-2-yl)acetamide

>  <PUBCHEM_IUPAC_CAS_NAME>
N-(9H-fluoren-2-yl)acetamide

>  <PUBCHEM_IUPAC_NAME>
N-(9H-fluoren-2-yl)acetamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(9H-fluoren-2-yl)ethanamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(9H-fluoren-2-yl)acetamide

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)

>  <PUBCHEM_NIST_INCHIKEY>
CZIHNRWJTSTCEX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.3

>  <PUBCHEM_EXACT_MASS>
223.099714

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H13NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
223.26982

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2

>  <PUBCHEM_CACTVS_TPSA>
29.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
223.099714

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  15  8
12  13  8
14  15  8
4  5  8
4  8  8
5  9  8
6  10  8
6  7  8
7  11  8
8  12  8
9  13  8

$$$$
5950
  Marvin  02260917012D          

  6  5  0  0  1  0            999 V2000
    4.2365   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5950

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
61.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCABAAgAIAACQCAAAAAAAAAAAAIGAAAACAAAAAAAAQAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-aminopropanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-aminopropanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-aminopropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanylpropanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-aminopropionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
QNAYBMKLOCPYGJ-REOHCLBHSA-N

>  <PUBCHEM_XLOGP3>
-3

>  <PUBCHEM_EXACT_MASS>
89.047678

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H7NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
89.09318

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
63.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
89.047678

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
4  3  6

$$$$
5951
  Marvin  02260917012D          

  7  6  0  0  1  0            999 V2000
    2.0930   -0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5951

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
72.6

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjhgAYACABAAgAIAACQCAAAAAAAAAAAAIGAAAACEAQAAAAAQAABMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-hydroxy-propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-hydroxypropanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-hydroxypropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-3-hydroxy-propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-hydroxy-propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
MTCFGRXMJLQNBG-REOHCLBHSA-N

>  <PUBCHEM_XLOGP3>
-3.1

>  <PUBCHEM_EXACT_MASS>
105.042593

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H7NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
105.09258

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)N)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H](C(=O)O)N)O

>  <PUBCHEM_CACTVS_TPSA>
83.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
105.042593

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  4  6

$$$$
5955
  Marvin  02260917012D          

 14 15  0  0  0  0            999 V2000
    2.3643    1.8561    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6499   -1.8561    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0788   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    1.0312    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3643   -1.4437    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0788   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162   -0.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162    1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637   -0.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637    0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
M  CHG  4   1  -1   2  -1   4   1   5   1
M  END
>  <PUBCHEM_COMPOUND_CID>
5955

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
229

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHAAEAAAADAjBHgQ8wPIYUAChAzRnRwCCgCAxAiAo2CA4ZJoIIOLA0dGEJAhggADIyAcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-nitro-1-oxido-quinolin-1-ium

>  <PUBCHEM_IUPAC_CAS_NAME>
4-nitro-1-oxidoquinolin-1-ium

>  <PUBCHEM_IUPAC_NAME>
4-nitro-1-oxidoquinolin-1-ium

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-nitro-1-oxidanidyl-quinolin-1-ium

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-nitro-1-oxido-quinolin-1-ium

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H

>  <PUBCHEM_NIST_INCHIKEY>
YHQDZJICGQWFHK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.1

>  <PUBCHEM_EXACT_MASS>
190.037842

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H6N2O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
190.15554

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CC=[N+]2[O-])[N+](=O)[O-]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CC=[N+]2[O-])[N+](=O)[O-]

>  <PUBCHEM_CACTVS_TPSA>
70.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
190.037842

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  12  8
13  14  8
4  12  8
4  7  8
6  7  8
6  8  8
6  9  8
7  10  8
8  11  8
9  13  8

$$$$
5960
  Marvin  02260917012D          

  9  8  0  0  1  0            999 V2000
    5.6655   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5960

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
133

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAACQCAAAAAAAAAAAAIGAAAACABgAAAAAQAAGEAAAAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-aminobutanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-aminobutanedioic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-aminobutanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanylbutanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-aminosuccinic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
CKLJMWTZIZZHCS-REOHCLBHSA-N

>  <PUBCHEM_XLOGP3>
-2.8

>  <PUBCHEM_EXACT_MASS>
133.037508

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H7NO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
133.10268

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)N)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H](C(=O)O)N)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
101

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
133.037508

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
6  5  5

$$$$
5961
  Marvin  02260917012D          

 10  9  0  0  1  0            999 V2000
    4.9509    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  7  4  1  6  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5961

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
146

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAAGQGAAAAAAAAAAAAIGAAAACABIAgAAAQAAEEAAAAACcFwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2,5-diamino-5-oxo-pentanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2,5-diamino-5-oxopentanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2,5-diamino-5-oxopentanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2,5-bis(azanyl)-5-oxo-pentanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2,5-diamino-5-keto-valeric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
ZDXPYRJPNDTMRX-VKHMYHEASA-N

>  <PUBCHEM_XLOGP3>
-3.1

>  <PUBCHEM_EXACT_MASS>
146.069142

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H10N2O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
146.1445

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CC(=O)N)C(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CC(=O)N)[C@@H](C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
106

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
146.069142

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
7  4  6

$$$$
5962
  Marvin  02260917012D          

 10  9  0  0  1  0            999 V2000
    4.9509    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.5717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0930   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  8  3  1  6  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5962

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
106

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAACQCAAAAAAAAAAAAIGAAAACABIAgAAAQAAEEAAAAAGYSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2,6-diaminohexanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2,6-diaminohexanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2,6-diaminohexanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2,6-bis(azanyl)hexanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2,6-diaminohexanoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
KDXKERNSBIXSRK-YFKPBYRVSA-N

>  <PUBCHEM_XLOGP3>
-3

>  <PUBCHEM_EXACT_MASS>
146.105528

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H14N2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
146.18756

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CCN)CC(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CCN)C[C@@H](C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
89.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
146.105528

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
8  3  6

$$$$
5984
  Marvin  02260917012D          

 12 11  0  0  1  0            999 V2000
    4.2365   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  8  2  1  1  0  0  0
  9  3  1  6  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5984

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
147

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAIAIAQAAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKZAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(3S,4R,5R)-1,3,4,5,6-pentahydroxy-2-hexanone

>  <PUBCHEM_IUPAC_NAME>
(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
BJHIKXHVCXFQLS-UYFOZJQFSA-N

>  <PUBCHEM_XLOGP3_AA>
-3.2

>  <PUBCHEM_EXACT_MASS>
180.063388

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.15588

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(C(=O)CO)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
118

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.063388

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
6

>  <PUBCHEM_BONDANNOTATIONS>
7  1  6
8  2  5
9  3  6

$$$$
5988
  Marvin  02260917012D          

 23 24  0  0  1  0            999 V2000
    5.0435    0.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035    1.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045    2.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.9668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -0.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5586    1.7377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.9668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8240    1.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3760    2.0734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1297    1.7377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -0.4918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.9043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -1.7293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -2.1418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.7293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4080   -0.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8442    2.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
 12  2  1  1  0  0  0
 16  2  1  1  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
 13  4  1  1  0  0  0
 14  5  1  6  0  0  0
 17  6  1  1  0  0  0
 18  7  1  6  0  0  0
 19  8  1  1  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 22  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  1  6  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5988

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
395

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
8

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAASAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)-2-tetrahydrofuranyl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-dimethylol-tetrahydrofuran-2-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
CZMRCDWAGMRECN-UGDNZRGBSA-N

>  <PUBCHEM_XLOGP3>
-3.7

>  <PUBCHEM_EXACT_MASS>
342.116212

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O11

>  <PUBCHEM_MOLECULAR_WEIGHT>
342.29648

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
190

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.116212

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
15  22  5
12  2  5
16  2  5
20  23  6
13  4  5
14  5  6
17  6  5
18  7  6
19  8  5

$$$$
5994
  Marvin  02260917012D          

 23 26  0  0  1  0            999 V2000
    6.5852    2.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993   -0.3718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0993    0.4532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3849   -0.7843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.3718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9196   -0.7899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799    0.7046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849    0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799   -0.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363    1.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9435    1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  6  7  1  0  0  0  0
  6 10  1  1  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  1  0  0  0
  8 13  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  2  0  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5994

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
589

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGDIAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
RJKFOVLPORLFTN-LEKSSAKUSA-N

>  <PUBCHEM_XLOGP3>
3.9

>  <PUBCHEM_EXACT_MASS>
314.22458

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H30O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
314.4617

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C

>  <PUBCHEM_CACTVS_TPSA>
34.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.22458

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
15

>  <PUBCHEM_BONDANNOTATIONS>
3  24  6
4  15  5
5  25  5
6  26  6
7  18  5
8  19  5

$$$$
5997
  Marvin  02260917012D          

 28 31  0  0  1  0            999 V2000
    2.0920   -3.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414   -0.5011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5414   -1.3261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269   -1.7386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1125   -1.3261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3220   -0.2497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269   -0.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617   -1.7443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3220   -1.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8036   -0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5784    0.5344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5414    0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -2.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -3.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681   -0.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -1.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -2.6096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0274    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6420    1.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4493    1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    2.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5128    2.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1546    3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  1  0  0  0
  4  5  1  0  0  0  0
  4 12  1  6  0  0  0
  5  8  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  1  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
 12 17  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5997

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
591

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGCIAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
HVYWMOMLDIMFJA-DPAQBDIFSA-N

>  <PUBCHEM_XLOGP3>
8.7

>  <PUBCHEM_EXACT_MASS>
386.354866

>  <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

>  <PUBCHEM_MOLECULAR_WEIGHT>
386.65354

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.354866

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
22  1  5
13  23  6
2  14  5
3  29  6
4  30  5
5  31  6
6  32  6
8  18  5

$$$$
6013
  Marvin  02260917012D          

 21 24  0  0  1  0            999 V2000
    7.1363    1.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993   -0.1176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0993    0.7074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -0.5301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.1176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9196   -0.5357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849    1.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    0.9589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799   -0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -1.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -1.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  1  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  6  7  1  0  0  0  0
  6  9  1  1  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6013

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
508

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGDIAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAIAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_NAME>
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
MUMGGOZAMZWBJJ-DYKIIFRCSA-N

>  <PUBCHEM_XLOGP3>
3.3

>  <PUBCHEM_EXACT_MASS>
288.20893

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H28O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
288.42442

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.20893

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_BONDANNOTATIONS>
10  1  5
3  22  6
4  16  5
5  23  5
6  24  6
7  18  5

$$$$
6021
  Marvin  02260917012D          

 19 21  0  0  1  0            999 V2000
    3.6322    0.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5676   -0.2929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5707    1.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177    2.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -0.8446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -2.1724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    0.1932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1159   -0.0604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9024    1.0182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1182    1.2746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8647    2.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
 10  2  1  1  0  0  0
 12  3  1  1  0  0  0
  4 14  1  0  0  0  0
  5 18  2  0  0  0  0
 11  6  1  6  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6021

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
405

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEABgAAAHgAQCAAACBzhlgYFsBfMFgCoAQdxdACAgC0XEKABUIGoVECDWApAyCAeQIAPAALTAGDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purin-6-one

>  <PUBCHEM_IUPAC_CAS_NAME>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]-3H-purin-6-one

>  <PUBCHEM_IUPAC_NAME>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-3H-purin-6-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
UGQMRVRMYYASKQ-KQYNXXCUSA-N

>  <PUBCHEM_XLOGP3>
-2.1

>  <PUBCHEM_EXACT_MASS>
268.08077

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H12N4O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
268.22608

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)CO)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

>  <PUBCHEM_CACTVS_TPSA>
129

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
268.08077

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
13  14  6
15  17  8
17  18  8
10  2  5
12  3  5
11  6  6
6  15  8
6  16  8
7  15  8
7  19  8
8  16  8
8  17  8
9  18  8
9  19  8

$$$$
6029
  Marvin  02260917012D          

 17 18  0  0  1  0            999 V2000
    4.1496   -0.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -0.6778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847   -2.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001   -2.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533    0.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    2.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    0.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    1.6146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147   -0.9328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0697   -1.7174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4822   -0.4479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8947   -1.7174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3796   -2.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    1.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    2.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  9  2  1  1  0  0  0
 10  3  1  1  0  0  0
  4 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6 17  2  0  0  0  0
 11  7  1  6  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6029

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
371

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCAAACBThgAYBAAPABgCIACFWUACAAAAAAgAIAAAIAECDEAIAgAAOQAAPFyITAMDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]pyrimidine-2,4-dione

>  <PUBCHEM_IUPAC_NAME>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]pyrimidine-2,4-quinone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
DRTQHJPVMGBUCF-XVFCMESISA-N

>  <PUBCHEM_XLOGP3>
-2

>  <PUBCHEM_EXACT_MASS>
244.069536

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H12N2O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
244.20138

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O

>  <PUBCHEM_CACTVS_TPSA>
119

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
244.069536

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
12  13  6
15  16  8
16  17  8
9  2  5
10  3  5
11  7  6
7  14  8
7  15  8
8  14  8
8  17  8

$$$$
6030
  Marvin  02260917012D          

 21 22  0  0  1  0            999 V2000
    5.6850   -2.5754    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1496   -0.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847   -1.9942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -0.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001   -1.9080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533    0.7678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1700   -3.2428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3524   -2.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0176   -3.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    3.2428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    0.7678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    2.0053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697   -1.3268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8147   -0.5421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8947   -1.3268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4822   -0.0572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3796   -1.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    1.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    1.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    2.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    2.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
 13  3  1  1  0  0  0
 14  4  1  1  0  0  0
  5 17  1  0  0  0  0
  6 18  2  0  0  0  0
 10 21  2  0  0  0  0
 16 11  1  6  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 18  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  6  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6030

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
517

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzPAIAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCCAACBThgAYBAAPABxCIQCFWUICAAAAAAgAIAAAIAECDEAIAgAAOQAAPFyITAMDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
DJJCXFVJDGTHFX-XVFCMESISA-N

>  <PUBCHEM_XLOGP3>
-3.6

>  <PUBCHEM_EXACT_MASS>
324.035867

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H13N2O9P

>  <PUBCHEM_MOLECULAR_WEIGHT>
324.181281

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
166

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
324.035867

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
16  11  6
11  18  8
11  19  8
12  18  8
12  21  8
15  17  6
19  20  8
20  21  8
13  3  5
14  4  5

$$$$
6036
  Marvin  02260917012D          

 12 12  0  0  1  0            999 V2000
    3.5220    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  7  2  1  6  0  0  0
  8  3  1  6  0  0  0
 10  4  1  1  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  6  0  0  0
 10 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6036

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
151

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAACQAAFAAAHAAHAYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,4S,5R,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_CAS_NAME>
(3R,4S,5R,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_NAME>
(3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4S,5R,6R)-6-methyloltetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
WQZGKKKJIJFFOK-SVZMEOIVSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.6

>  <PUBCHEM_EXACT_MASS>
180.063388

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.15588

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
110

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.063388

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
11  17  3
7  2  6
8  3  6
10  4  5
9  12  6

$$$$
6038
  Marvin  02260917012D          

 11 12  0  0  0  0            999 V2000
    1.6499   -0.5835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -0.5835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    1.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5306   -0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5306    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781   -0.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781    0.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6038

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
198

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByIAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQAAAADAiBmAAwwILAAACIAiVSUACCAAAhAgAIiAAAZMgIICLAkZGEIAhglADIyYcQgAAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1H-quinolin-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
1H-quinolin-2-one

>  <PUBCHEM_IUPAC_NAME>
1H-quinolin-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1H-quinolin-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbostyril

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)

>  <PUBCHEM_NIST_INCHIKEY>
LISFMEBWQUVKPJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.3

>  <PUBCHEM_EXACT_MASS>
145.052764

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H7NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
145.15798

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=CC(=O)N2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=CC(=O)N2

>  <PUBCHEM_CACTVS_TPSA>
29.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
145.052764

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
2  3  8
2  8  8
3  4  8
3  6  8
4  5  8
4  7  8
5  9  8
6  10  8
7  11  8
8  9  8

$$$$
6047
  Marvin  02260917012D          

 14 14  0  0  1  0            999 V2000
    2.0930   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  2  0  0  0  0
  7  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6047

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
209

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCzBmAQwDoBAAgCIAiDSCAACAAAgIAAIiIGGiIgLJjKCkROAcAEk0BEJmAeY2LGOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-3-(3,4-dihydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
WTDRDQBEARUVNC-LURJTMIESA-N

>  <PUBCHEM_XLOGP3>
-2.7

>  <PUBCHEM_EXACT_MASS>
197.068808

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H11NO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
197.18794

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1CC(C(=O)O)N)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O

>  <PUBCHEM_CACTVS_TPSA>
104

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
197.068808

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
18

>  <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  14  8
13  14  8
7  5  5
8  10  8
8  9  8
9  11  8

$$$$
6053
  Marvin  02260917012D          

 17 18  0  0  0  0            999 V2000
    3.0790    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6053

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
236

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHAAIAAAACAiBEAQywIMAAACCACRCQACCAAAhAgAIiAAIZIgIICLAkZGEIAhggABIyAcQAAAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
N,N-dimethyl-4-phenylazo-aniline

>  <PUBCHEM_IUPAC_CAS_NAME>
N,N-dimethyl-4-phenylazoaniline

>  <PUBCHEM_IUPAC_NAME>
N,N-dimethyl-4-phenyldiazenylaniline

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,N-dimethyl-4-phenyldiazenyl-aniline

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dimethyl-(4-phenylazophenyl)amine

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
JCYPECIVGRXBMO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
4.6

>  <PUBCHEM_EXACT_MASS>
225.126597

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H15N3

>  <PUBCHEM_MOLECULAR_WEIGHT>
225.289

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2

>  <PUBCHEM_CACTVS_TPSA>
28

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
225.126597

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
12  13  8
12  14  8
13  15  8
14  16  8
15  17  8
16  17  8
4  5  8
4  6  8
5  8  8
6  9  8
7  8  8
7  9  8

$$$$
6054
  Marvin  02260917012D          

  9  9  0  0  0  0            999 V2000
    3.0790    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6054

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
65

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACgmAIwAIAAAgCAAiBCAAACAAAgAAAIiAAAAIgIMCKAERCAYAAkwAEIiAeAwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenylethanol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-phenylethanol

>  <PUBCHEM_IUPAC_NAME>
2-phenylethanol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenylethanol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenylethanol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2

>  <PUBCHEM_NIST_INCHIKEY>
WRMNZCZEMHIOCP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.4

>  <PUBCHEM_EXACT_MASS>
122.073165

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H10O

>  <PUBCHEM_MOLECULAR_WEIGHT>
122.1644

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CCO

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
122.073165

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
3  5  8
3  6  8
5  7  8
6  8  8
7  9  8
8  9  8

$$$$
6057
  Marvin  02260917012D          

 13 13  0  0  1  0            999 V2000
    3.7934    2.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.6971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3644   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  2  0  0  0  0
  6  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6057

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
176

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCzBmAQwDoBAAgCIAiDSCAACAAAgIAAIiIGGCIgKJjKCkROAcAAk0BEImAeYyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-(4-hydroxyphenyl)propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
OUYCCCASQSFEME-QMMMGPOBSA-N

>  <PUBCHEM_XLOGP3>
-2.3

>  <PUBCHEM_EXACT_MASS>
181.073893

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H11NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
181.18854

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CC(C(=O)O)N)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C[C@@H](C(=O)O)N)O

>  <PUBCHEM_CACTVS_TPSA>
83.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
181.073893

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  13  8
6  4  5
7  8  8
7  9  8
8  11  8
9  12  8

$$$$
6058
  Marvin  02260917012D          

  4  3  0  0  0  0            999 V2000
    6.8319    0.7451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3752    0.0798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5276    0.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6797    0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6058

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
10

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAQQAAAAAADFQASAAABAAAQAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminoethanethiol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-aminoethanethiol

>  <PUBCHEM_IUPAC_NAME>
2-aminoethanethiol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanylethanethiol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminoethanethiol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2

>  <PUBCHEM_NIST_INCHIKEY>
UFULAYFCSOUIOV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.4

>  <PUBCHEM_EXACT_MASS>
77.02992

>  <PUBCHEM_MOLECULAR_FORMULA>
C2H7NS

>  <PUBCHEM_MOLECULAR_WEIGHT>
77.14868

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CS)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CS)N

>  <PUBCHEM_CACTVS_TPSA>
26

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
77.02992

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
4

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
6082
  Marvin  02260917012D          

 15 15  0  0  1  0            999 V2000
    3.0791    1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6082

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
189

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADDzhmAYyBoBABgCAAiBCAAACCAAgIAAIiIAGCIgONyKEsRuAcCAl0BEIuAfw0LEOAQABAAAIAAACAAIAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-1-(2,5-dimethoxyphenyl)propan-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-1-(2,5-dimethoxyphenyl)-1-propanol

>  <PUBCHEM_IUPAC_NAME>
2-amino-1-(2,5-dimethoxyphenyl)propan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-1-(2,5-dimethoxyphenyl)propan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-1-(2,5-dimethoxyphenyl)propan-1-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3

>  <PUBCHEM_NIST_INCHIKEY>
WJAJPNHVVFWKKL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.5

>  <PUBCHEM_EXACT_MASS>
211.120843

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H17NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
211.25758

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(C1=C(C=CC(=C1)OC)OC)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(C1=C(C=CC(=C1)OC)OC)O)N

>  <PUBCHEM_CACTVS_TPSA>
64.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
211.120843

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
11  13  8
12  13  8
5  7  3
6  17  3
7  10  8
7  9  8
9  12  8

$$$$
6101
  Marvin  02260917012D          

 11 11  0  0  0  0            999 V2000
    2.4751    1.1096    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6101

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
206

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQACAAADACAWAAyAYAAAIKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgAAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methylbenzenesulfonic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
4-methylbenzenesulfonic acid

>  <PUBCHEM_IUPAC_NAME>
4-methylbenzenesulfonic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methylbenzenesulfonic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methylbenzenesulfonic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
JOXIMZWYDAKGHI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.7

>  <PUBCHEM_EXACT_MASS>
172.019415

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H8O3S

>  <PUBCHEM_MOLECULAR_WEIGHT>
172.20162

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)O

>  <PUBCHEM_CACTVS_TPSA>
54.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.019415

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  7  8
5  8  8
6  10  8
6  9  8
7  9  8
8  10  8

$$$$
6106
  Marvin  02260917012D          

  9  8  0  0  1  0            999 V2000
    4.5080    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  6  3  1  6  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6106

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
101

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADSjBgAQCCABAAgAIAACQCAAAAAAAAAAAAIGAAAACABIAgAAAQAAEEAAAAACIAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-4-methyl-pentanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-4-methylpentanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-4-methylpentanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-4-methyl-pentanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-4-methyl-valeric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
ROHFNLRQFUQHCH-YFKPBYRVSA-N

>  <PUBCHEM_XLOGP3>
-1.5

>  <PUBCHEM_EXACT_MASS>
131.094629

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H13NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
131.17292

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C[C@@H](C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
63.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
131.094629

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
6  3  6

$$$$
6112
  Marvin  02260917012D          

 12 12  0  0  1  0            999 V2000
    2.3174    0.7946    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2796    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533   -1.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2949   -0.5471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849    1.2796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7695    1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410    0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7257   -0.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972   -0.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818   -1.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6112

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
150

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMABgAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgQACAAACACEwACACAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(3R)-dithiolan-3-yl]pentanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
5-[(3R)-3-dithiolanyl]pentanoic acid

>  <PUBCHEM_IUPAC_NAME>
5-[(3R)-dithiolan-3-yl]pentanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(3R)-1,2-dithiolan-3-yl]pentanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(3R)-dithiolan-3-yl]valeric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
AGBQKNBQESQNJD-SSDOTTSWSA-N

>  <PUBCHEM_XLOGP3_AA>
1.7

>  <PUBCHEM_EXACT_MASS>
206.043521

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H14O2S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
206.32556

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CSSC1CCCCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CSS[C@@H]1CCCCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
206.043521

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  6  5

$$$$
6115
  Marvin  02260917012D          

  7  7  0  0  0  0            999 V2000
    2.3644    1.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6115

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
46.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAQAAAACAiBEAAwwIBAAACAACRCQACCAAAgAgAIiAAAZIgIICKAkZGAIABgkAAIyAcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
aniline

>  <PUBCHEM_IUPAC_CAS_NAME>
aniline

>  <PUBCHEM_IUPAC_NAME>
aniline

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
aniline

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
phenylamine

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2

>  <PUBCHEM_NIST_INCHIKEY>
PAYRUJLWNCNPSJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.9

>  <PUBCHEM_EXACT_MASS>
93.057849

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H7N

>  <PUBCHEM_MOLECULAR_WEIGHT>
93.12648

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)N

>  <PUBCHEM_CACTVS_TPSA>
26

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
93.057849

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
2  3  8
2  4  8
3  5  8
4  6  8
5  7  8
6  7  8

$$$$
6128
  Marvin  02260917012D          

 21 24  0  0  1  0            999 V2000
    7.1363    1.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849   -0.4773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6703   -0.0648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993   -0.0648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993    0.7602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9196   -0.4830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6703    0.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    1.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    1.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -1.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    0.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -1.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  6  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  1  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  1  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  2  0  0  0  0
 13 15  1  0  0  0  0
 16 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6128

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
546

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGDIAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiMCPgAAAAAAAAACAAAQAACAAAAAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

>  <PUBCHEM_IUPAC_NAME>
(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-quinone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
AEMFNILZOJDQLW-QAGGRKNESA-N

>  <PUBCHEM_XLOGP3>
2.7

>  <PUBCHEM_EXACT_MASS>
286.19328

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H26O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
286.40854

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C

>  <PUBCHEM_CACTVS_TPSA>
34.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.19328

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
10

>  <PUBCHEM_BONDANNOTATIONS>
3  22  5
4  23  6
5  24  6
6  17  5
7  18  5

$$$$
6131
  Marvin  02260917012D          

 21 22  0  0  1  0            999 V2000
    5.6850   -2.7033    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1496   -0.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847   -2.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -0.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001   -2.0359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533    0.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1700   -3.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3524   -2.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0176   -3.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    0.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    1.8775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    3.1150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697   -1.4546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8147   -0.6700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8947   -1.4546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4822   -0.1850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3796   -2.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    1.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    1.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    1.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    2.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
 13  3  1  1  0  0  0
 14  4  1  1  0  0  0
  5 17  1  0  0  0  0
  6 19  2  0  0  0  0
 16 10  1  6  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  6  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6131

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
531

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzPAIAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCCAACBThgAYBAANABxCoQCJmdICAAAEAAgAIAAAYABCDEAIAgAAOQAAHFgITAADwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R)-5-(4-azanyl-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
IERHLVCPSMICTF-XVFCMESISA-N

>  <PUBCHEM_XLOGP3>
-3.4

>  <PUBCHEM_EXACT_MASS>
323.051851

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H14N3O8P

>  <PUBCHEM_MOLECULAR_WEIGHT>
323.196521

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
175

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.051851

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
16  10  6
10  18  8
10  19  8
11  19  8
11  21  8
15  17  6
18  20  8
20  21  8
13  3  5
14  4  5

$$$$
6137
  Marvin  02260917012D          

  9  8  0  0  1  0            999 V2000
    2.3645   -1.4438    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  6  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6137

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
97

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCABAAggIAACQCAAAAAAAABAAAIGAAAACABAgAAAAQAAEEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-4-methylsulfanyl-butanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-4-(methylthio)butanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-4-methylsulfanylbutanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-4-methylsulfanyl-butanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-4-(methylthio)butyric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
FFEARJCKVFRZRR-BYPYZUCNSA-N

>  <PUBCHEM_XLOGP3>
-1.9

>  <PUBCHEM_EXACT_MASS>
149.051049

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H11NO2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
149.21134

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CSCCC(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CSCC[C@@H](C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
63.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
149.051049

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
6  4  6

$$$$
6251
  Marvin  02260917012D          

 12 11  0  0  1  0            999 V2000
    4.2365   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  8  2  1  6  0  0  0
  9  3  1  1  0  0  0
 10  4  1  1  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6251

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
105

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAAAQAAFAAABAAHAYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol

>  <PUBCHEM_IUPAC_NAME>
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
FBPFZTCFMRRESA-KVTDHHQDSA-N

>  <PUBCHEM_XLOGP3>
-3.1

>  <PUBCHEM_EXACT_MASS>
182.079038

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H14O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
182.17176

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(C(CO)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
121

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.079038

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
7  1  6
8  2  6
9  3  5
10  4  5

$$$$
6255
  Marvin  02260917012D          

 23 24  0  0  1  0            999 V2000
    5.6655   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
 14  1  1  6  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
 13  4  1  1  0  0  0
 16  5  1  6  0  0  0
 17  6  1  1  0  0  0
 18  7  1  6  0  0  0
 19  8  1  6  0  0  0
 21  9  1  1  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 15 22  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  1  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6255

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
382

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
8

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)-3-tetrahydropyranyl]oxy]tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_NAME>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S,4S,5R,6R)-2-methylol-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
GUBGYTABKSRVRQ-QUYVBRFLSA-N

>  <PUBCHEM_XLOGP3_AA>
-4.7

>  <PUBCHEM_EXACT_MASS>
342.116212

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O11

>  <PUBCHEM_MOLECULAR_WEIGHT>
342.29648

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
190

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.116212

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
12  1  6
14  1  6
15  22  5
20  23  5
13  4  5
16  5  6
17  6  5
18  7  6
19  8  6
21  9  5

$$$$
6262
  Marvin  02260917012D          

  9  8  0  0  1  0            999 V2000
    4.9509    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  7  3  1  6  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6262

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
95

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAACQCAAAAAAAAAAAAIGAAAACABIAgAAAQAAEEAAAAACYEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2,5-diaminopentanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2,5-diaminopentanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2,5-diaminopentanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2,5-bis(azanyl)pentanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2,5-diaminovaleric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
AHLPHDHHMVZTML-BYPYZUCNSA-N

>  <PUBCHEM_XLOGP3>
-4.4

>  <PUBCHEM_EXACT_MASS>
132.089878

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H12N2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
132.16098

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CC(C(=O)O)N)CN

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C[C@@H](C(=O)O)N)CN

>  <PUBCHEM_CACTVS_TPSA>
89.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
132.089878

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
7  3  6

$$$$
6274
  Marvin  02260917012D          

 11 11  0  0  1  0            999 V2000
    5.7803    0.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388   -0.9898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174   -0.7099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111    0.8791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    0.5597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695   -0.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826    0.0721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9849   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1672   -0.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    0.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  7  4  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6274

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
151

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQCAAACCjBlgQtmBbJkgCoART3bAAAgC2xEqABUYG4cAiCaBJA2QGUQAAMkAJAQCC8EQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-3-(1H-imidazol-5-yl)propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-(1H-imidazol-5-yl)propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
HNDVDQJCIGZPNO-YFKPBYRVSA-N

>  <PUBCHEM_XLOGP3_AA>
-3.2

>  <PUBCHEM_EXACT_MASS>
155.069477

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H9N3O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
155.15456

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(NC=N1)CC(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(NC=N1)C[C@@H](C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
92

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
155.069477

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
3  11  8
3  8  8
7  4  6
5  10  8
5  11  8
8  10  8

$$$$
6287
  Marvin  02260917012D          

  8  7  0  0  1  0            999 V2000
    4.2365    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0930   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  5  3  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6287

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
90.4

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADSjBgAQCCABAAgAIAACQCAAAAAAAAAAAAIGAAAACABAAAAAAQAAEEAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-methyl-butanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-methylbutanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-methylbutanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-3-methyl-butanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-methyl-butyric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
KZSNJWFQEVHDMF-BYPYZUCNSA-N

>  <PUBCHEM_XLOGP3>
-2.3

>  <PUBCHEM_EXACT_MASS>
117.078979

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H11NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
117.14634

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@@H](C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
63.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
117.078979

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  3  6

$$$$
6288
  Marvin  02260917012D          

  8  7  0  0  1  0            999 V2000
    4.9509   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.3341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -0.0784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  6  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6288

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
93.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYCCABAAgAIAACQCAAAAAAAAAAAAIGAAAACEBQAAAAAQAAFMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R)-2-amino-3-hydroxy-butanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R)-2-amino-3-hydroxybutanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S,3R)-2-amino-3-hydroxybutanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R)-2-azanyl-3-hydroxy-butanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R)-2-amino-3-hydroxy-butyric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
AYFVYJQAPQTCCC-GBXIJSLDSA-N

>  <PUBCHEM_XLOGP3>
-2.9

>  <PUBCHEM_EXACT_MASS>
119.058243

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H9NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
119.11916

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(C(=O)O)N)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]([C@@H](C(=O)O)N)O

>  <PUBCHEM_CACTVS_TPSA>
83.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
119.058243

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  1  5
6  4  6

$$$$
6293
  Marvin  02260917012D          

 18 20  0  0  0  0            999 V2000
    5.0805    1.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    1.4452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -1.7230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4918    0.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817   -0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098   -0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897   -0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8074    0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8074   -0.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -0.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6293

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
378

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAGgAACAAADASAmAAwBoAAAgCIAqBSAAACAAAkIAAIiAEGiMgJJjaCFRKAcUEk4BEJmYeLzPDOoAABAAAYQADAAAYAADCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2-dihydroxyanthracene-9,10-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
1,2-dihydroxyanthracene-9,10-dione

>  <PUBCHEM_IUPAC_NAME>
1,2-dihydroxyanthracene-9,10-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2-dihydroxyanthracene-9,10-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2-dihydroxy-9,10-anthraquinone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H

>  <PUBCHEM_NIST_INCHIKEY>
RGCKGOZRHPZPFP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.2

>  <PUBCHEM_EXACT_MASS>
240.042259

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H8O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
240.21092

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O

>  <PUBCHEM_CACTVS_TPSA>
74.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
240.042259

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
16

>  <PUBCHEM_BONDANNOTATIONS>
11  15  8
12  16  8
13  17  8
14  18  8
15  16  8
17  18  8
5  11  8
5  6  8
6  12  8
7  13  8
7  8  8
8  14  8

$$$$
6305
  Marvin  02260917012D          

 15 16  0  0  1  0            999 V2000
    5.9868    1.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742    0.0498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    0.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    0.6639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0791   -1.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    1.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  8  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6305

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
245

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADCjBngQ8yPLJkgCoAzT3TACCgCAxAiAI2aG4ZJgKIPLAkZGEYAhkkADIyAeY2fKOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-3-(1H-indol-3-yl)propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-(1H-indol-3-yl)propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
QIVBCDIJIAJPQS-VIFPVBQESA-N

>  <PUBCHEM_XLOGP3>
-1.1

>  <PUBCHEM_EXACT_MASS>
204.089878

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H12N2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
204.22518

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
79.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.089878

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
11  14  8
12  15  8
14  15  8
3  10  8
3  9  8
8  4  5
5  10  8
5  7  8
7  11  8
7  9  8
9  12  8

$$$$
6306
  Marvin  02260917012D          

  9  8  0  0  1  0            999 V2000
    2.0930   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.3341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.0784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  5  3  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  1  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6306

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
103

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADSjBgAQCCABAAgAIAACQCAAAAAAAAAAAAIGAAAACABIAgAAAQAAEEAAAAACIAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S)-2-amino-3-methyl-pentanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S)-2-amino-3-methylpentanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S,3S)-2-amino-3-methylpentanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S)-2-azanyl-3-methyl-pentanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S)-2-amino-3-methyl-valeric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
AGPKZVBTJJNPAG-WHFBIAKZSA-N

>  <PUBCHEM_XLOGP3>
-1.7

>  <PUBCHEM_EXACT_MASS>
131.094629

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H13NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
131.17292

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](C)[C@@H](C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
63.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
131.094629

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  3  6
4  7  5

$$$$
6322
  Marvin  02260917012D          

 12 11  0  0  1  0            999 V2000
    5.6655    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  9  3  1  6  0  0  0
  4 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5 12  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6322

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
176

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjsAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQBCAJAAgAoAACQLAAAAAEAAAAAAIGAAAACABIAgAAAQAAEEAAAAACYEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-5-guanidino-pentanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-5-guanidinopentanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-5-guanidino-valeric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
ODKSFYDXXFIFQN-BYPYZUCNSA-N

>  <PUBCHEM_XLOGP3>
-4.2

>  <PUBCHEM_EXACT_MASS>
174.111676

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H14N4O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
174.20096

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CC(C(=O)O)N)CN=C(N)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C[C@@H](C(=O)O)N)CN=C(N)N

>  <PUBCHEM_CACTVS_TPSA>
128

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
174.111676

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
9  3  6

$$$$
6508
  Marvin  02260917012D          

 13 13  0  0  1  0            999 V2000
    3.1095    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.5866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -0.5866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
 10  2  1  1  0  0  0
 11  3  1  6  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6508

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
203

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADFSggAIACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBIAAAAAQAAFAAABAAHK7DTOAAAAAAAAAABCAAIQAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
AAWZDTNXLSGCEK-LNVDRNJUSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.4

>  <PUBCHEM_EXACT_MASS>
192.063388

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H12O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
192.16658

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(CC1(C(=O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
118

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
192.063388

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  2  5
11  3  6

$$$$
6613
  Marvin  02260917012D          

 15 14  0  0  1  0            999 V2000
    4.2365    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.0784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095    0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345   -1.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  2  9  1  0  0  0  0
  3 12  2  0  0  0  0
  4 15  1  0  0  0  0
  5 15  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6613

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
239

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADhThgAYCCALAAgAIAAGQGAIAAAAAAAAAAIFIAAACEBgAgAAEQAAHFgCQAAAiAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]amino]propanoic acid

>  <PUBCHEM_IUPAC_NAME>
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
GHOKWGTUZJEAQD-ZETCQYMHSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.1

>  <PUBCHEM_EXACT_MASS>
219.110673

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H17NO5

>  <PUBCHEM_MOLECULAR_WEIGHT>
219.23498

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(CO)C(C(=O)NCCC(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
107

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
219.110673

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
8  1  5

$$$$
6665
  Marvin  02260917012D          

 28 31  0  0  1  0            999 V2000
    2.0920   -3.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414   -0.5011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5414   -1.3261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269   -1.7386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1125   -1.3261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3617   -1.7443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3220   -0.2497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269   -0.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -2.6037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1125   -0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220   -1.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035   -0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -3.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5784    0.5344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5833   -3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681   -0.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -1.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -2.6096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3856    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0274    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6420    1.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4493    1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    2.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1546    3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5128    2.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  1  0  0  0
  3  4  1  0  0  0  0
  3 11  1  1  0  0  0
  4  5  1  0  0  0  0
  4 12  1  6  0  0  0
  5  6  1  0  0  0  0
  5 10  1  1  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  1  0  0  0
  7 13  1  1  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  1  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  6  0  0  0
 18 21  1  0  0  0  0
 20 21  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6665

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
540

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwPAPgAAAAAAAAADAAAYAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_NAME>
(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
QYIXCDOBOSTCEI-QCYZZNICSA-N

>  <PUBCHEM_XLOGP3_AA>
9.4

>  <PUBCHEM_EXACT_MASS>
388.370516

>  <PUBCHEM_MOLECULAR_FORMULA>
C27H48O

>  <PUBCHEM_MOLECULAR_WEIGHT>
388.66942

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.370516

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
21  1  5
17  23  6
2  16  5
3  29  6
4  30  5
5  31  6
6  19  5
7  32  6
9  35  6

$$$$
6723
  Marvin  02260917012D          

 13 13  0  0  0  0            999 V2000
    2.0930   -0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6723

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
197

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAACAAADAzhngYujpIIEgCoAxT3TASCgCA1YCAA2CE9TNgKN3bSlZOEcUhn4BHY2Qf+UAMOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxy-5-(hydroxymethyl)-2-methyl-pyridine-4-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-hydroxy-5-(hydroxymethyl)-2-methyl-pyridine-4-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-2-methyl-5-methylol-isonicotinic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)

>  <PUBCHEM_NIST_INCHIKEY>
HXACOUQIXZGNBF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.1

>  <PUBCHEM_EXACT_MASS>
183.053158

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H9NO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
183.16136

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC=C(C(=C1O)C(=O)O)CO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC=C(C(=C1O)C(=O)O)CO

>  <PUBCHEM_CACTVS_TPSA>
90.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
183.053158

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
4

>  <PUBCHEM_BONDANNOTATIONS>
5  11  8
5  9  8
6  11  8
6  7  8
7  8  8
8  9  8

$$$$
6724
  Marvin  02260917012D          

 14 16  0  0  0  0            999 V2000
    2.2849    1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189    1.5423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -0.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975    0.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    0.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -1.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285    0.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5482    0.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -0.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -1.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -1.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6724

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
267

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwMAAAAAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAGDBUAAAGgAAAAAADASAmAAwAMAAAACIAqBSAAACAAAkAAAIiAEAAMgIIDKAFRCAIQAggAAIiYcIisCOgAACAAAQAAAAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
acenaphthylene-1,2-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
acenaphthylene-1,2-dione

>  <PUBCHEM_IUPAC_NAME>
acenaphthylene-1,2-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
acenaphthylene-1,2-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acenaphthoquinone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H

>  <PUBCHEM_NIST_INCHIKEY>
AFPRJLBZLPBTPZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.9

>  <PUBCHEM_EXACT_MASS>
182.036779

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H6O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
182.17484

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C3C(=C1)C(=O)C(=O)C3=CC=C2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C3C(=C1)C(=O)C(=O)C3=CC=C2

>  <PUBCHEM_CACTVS_TPSA>
34.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.036779

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  13  8
12  14  8
3  4  8
3  5  8
3  6  8
4  9  8
5  10  8
6  11  8
6  12  8
9  13  8

$$$$
6735
  Marvin  02260917012D          

 10 11  0  0  0  0            999 V2000
    4.1160    1.1366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    0.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6735

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
151

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAAAGABAAAAGgAAAAAADASAmAAwAIAAAACIAqBSAAACAAAkAAAIiAEAAMgIIDKAFRCAIQAggAAIiYcIiICOgAAAAAAQAAAAAAAAACAAAAAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
indan-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
1-indanone

>  <PUBCHEM_IUPAC_NAME>
2,3-dihydroinden-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-dihydroinden-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
indan-1-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2

>  <PUBCHEM_NIST_INCHIKEY>
QNXSIUBBGPHDDE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.7

>  <PUBCHEM_EXACT_MASS>
132.057515

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H8O

>  <PUBCHEM_MOLECULAR_WEIGHT>
132.15922

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(=O)C2=CC=CC=C21

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(=O)C2=CC=CC=C21

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
132.057515

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
4  5  8
4  7  8
5  8  8
7  9  8
8  10  8
9  10  8

$$$$
6781
  Marvin  02260917012D          

 16 16  0  0  0  0            999 V2000
    3.0791   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 12  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6781

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
223

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACgmAIyCIAABACIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqYfLyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
diethyl benzene-1,2-dicarboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
benzene-1,2-dicarboxylic acid diethyl ester

>  <PUBCHEM_IUPAC_NAME>
diethyl benzene-1,2-dicarboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
diethyl benzene-1,2-dicarboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzene-1,2-dicarboxylic acid diethyl ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
FLKPEMZONWLCSK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.5

>  <PUBCHEM_EXACT_MASS>
222.089209

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H14O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
222.23716

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=CC=CC=C1C(=O)OCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=CC=CC=C1C(=O)OCC

>  <PUBCHEM_CACTVS_TPSA>
52.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.089209

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
11  12  8
5  6  8
5  7  8
6  8  8
7  11  8
8  12  8

$$$$
6802
  Marvin  02260917012D          

 20 22  0  0  1  0            999 V2000
    6.0585    0.5529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646    0.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0221    2.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4813    1.5248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.7989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -0.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.3238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -1.8127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.5613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.3238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734    0.2993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7896    0.9676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2757    1.6342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0599    1.3779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7283    1.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
 12  2  1  6  0  0  0
 13  3  1  6  0  0  0
  4 15  1  0  0  0  0
  5 19  2  0  0  0  0
 11  6  1  1  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6802

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
446

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEABgAAAHgAQCAAACBzhlgYFsBfMFgCoAQdxdACAgC0XEKABUAGoVECDWApAyCAeQIAPAALTAGDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purin-6-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]-3H-purin-6-one

>  <PUBCHEM_IUPAC_NAME>
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-3H-purin-6-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
NYHBQMYGNKIUIF-UUOKFMHZSA-N

>  <PUBCHEM_XLOGP3>
-2.7

>  <PUBCHEM_EXACT_MASS>
283.091669

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H13N5O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
283.24072

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=NC2=O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=NC2=O)N

>  <PUBCHEM_CACTVS_TPSA>
155

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
283.091669

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
6

>  <PUBCHEM_BONDANNOTATIONS>
14  15  5
16  18  8
18  19  8
12  2  6
13  3  6
11  6  5
6  16  8
6  17  8
7  16  8
7  20  8
8  17  8
8  18  8
9  19  8
9  20  8

$$$$
6804
  Marvin  02260917012D          

 24 26  0  0  1  0            999 V2000
    8.1496    2.0086    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585    0.5529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646    0.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0221    2.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4813    1.5248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179    2.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    1.3403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.7989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6658    2.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -0.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.3238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -1.8127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.5613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.3238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7896    0.9676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2734    0.2993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2757    1.6342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0599    1.3779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7283    1.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  2  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
 15  3  1  6  0  0  0
 17  4  1  6  0  0  0
  5 19  1  0  0  0  0
  8 23  2  0  0  0  0
 16 10  1  1  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 20  1  0  0  0  0
 11 24  1  0  0  0  0
 12 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6804

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
598

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzvAIAAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEABgAAAHgAQCCAACBzhlgYFsBfMFxCoQQdxdICAgC0XEKABUAGoVECDWApAyCAeQIAPAALTAGDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R)-5-(2-azanyl-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4R,5R)-5-(2-amino-6-keto-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
RQFCJASXJCIDSX-UUOKFMHZSA-N

>  <PUBCHEM_XLOGP3>
-4.3

>  <PUBCHEM_EXACT_MASS>
363.057999

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H14N5O8P

>  <PUBCHEM_MOLECULAR_WEIGHT>
363.220621

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=NC2=O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=NC2=O)N

>  <PUBCHEM_CACTVS_TPSA>
202

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
363.057999

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
6

>  <PUBCHEM_BONDANNOTATIONS>
16  10  5
10  20  8
10  21  8
11  20  8
11  24  8
12  21  8
12  22  8
13  23  8
13  24  8
18  19  5
20  22  8
22  23  8
15  3  6
17  4  6

$$$$
6844
  Marvin  02260917012D          

 14 15  0  0  0  0            999 V2000
    4.2364   -1.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.1136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884   -0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4358    0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4358    0.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6844

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
227

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGgAACAAADASAmAAwDsAAAgCIAiDSCAACAAAkIAAIiAEECMgIJzaCFRKAcUAl4BEImYeIyPCOwAADAAAYAACAAAYAADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-hydroxynaphthalene-2-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
1-hydroxy-2-naphthalenecarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
1-hydroxynaphthalene-2-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-hydroxynaphthalene-2-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-hydroxy-2-naphthoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)

>  <PUBCHEM_NIST_INCHIKEY>
SJJCQDRGABAVBB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.6

>  <PUBCHEM_EXACT_MASS>
188.047344

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H8O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
188.17942

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
188.047344

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
4

>  <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  13  8
4  5  8
4  6  8
4  9  8
5  11  8
5  8  8
6  7  8
7  10  8
8  10  8
9  12  8

$$$$
6853
  Marvin  02260917012D          

 13 15  0  0  0  0            999 V2000
    3.5859    0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2266    0.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450    0.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819   -0.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898   -0.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    0.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408    0.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473   -0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5876    0.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    0.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3326   -0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390   -0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6853

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
165

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwAAAAAAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAGABQAAAGAAAAAAADACAGAAwAIAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOgAAAAAAQAAAAAAAAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
9H-fluorene

>  <PUBCHEM_IUPAC_CAS_NAME>
9H-fluorene

>  <PUBCHEM_IUPAC_NAME>
9H-fluorene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9H-fluorene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9H-fluorene

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2

>  <PUBCHEM_NIST_INCHIKEY>
NIHNNTQXNPWCJQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
4.2

>  <PUBCHEM_EXACT_MASS>
166.07825

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H10

>  <PUBCHEM_MOLECULAR_WEIGHT>
166.2185

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2=CC=CC=C2C3=CC=CC=C31

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2=CC=CC=C2C3=CC=CC=C31

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.07825

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
2  4  8
2  6  8
3  5  8
3  7  8
4  8  8
5  9  8
6  10  8
7  11  8
8  12  8
9  13  8

$$$$
6854
  Marvin  02260917012D          

 13 15  0  0  0  0            999 V2000
    3.5859    0.6747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819   -0.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898   -0.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2266    0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450    0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -1.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473   -1.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    0.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408    0.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3326   -1.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390   -1.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5876   -0.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -0.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6854

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
170

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByAAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB/AAAHAAQAAAADAiBHgAwwPLJkACgAyRiRACCgCAhAiAImSAwZJgIIOLAkZGEIAhgkADIyAcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
9H-carbazole

>  <PUBCHEM_IUPAC_CAS_NAME>
9H-carbazole

>  <PUBCHEM_IUPAC_NAME>
9H-carbazole

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9H-carbazole

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9H-carbazole

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H

>  <PUBCHEM_NIST_INCHIKEY>
UJOBWOGCFQCDNV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.7

>  <PUBCHEM_EXACT_MASS>
167.073499

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H9N

>  <PUBCHEM_MOLECULAR_WEIGHT>
167.20656

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C3=CC=CC=C3N2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C3=CC=CC=C3N2

>  <PUBCHEM_CACTVS_TPSA>
15.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
167.073499

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
1  4  8
1  5  8
10  12  8
11  13  8
2  3  8
2  4  8
2  6  8
3  5  8
3  7  8
4  8  8
5  9  8
6  10  8
7  11  8
8  12  8
9  13  8

$$$$
6904
  Marvin  02260917012D          

 12 11  0  0  1  0            999 V2000
    4.2365   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  8  2  1  6  0  0  0
  9  3  1  6  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6904

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
147

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAIAIAQAAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKZAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(3S,4R,5S)-1,3,4,5,6-pentahydroxy-2-hexanone

>  <PUBCHEM_IUPAC_NAME>
(3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
BJHIKXHVCXFQLS-OTWZMJIISA-N

>  <PUBCHEM_XLOGP3_AA>
-3.2

>  <PUBCHEM_EXACT_MASS>
180.063388

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.15588

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(C(=O)CO)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]([C@H]([C@@H](C(=O)CO)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
118

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.063388

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
6

>  <PUBCHEM_BONDANNOTATIONS>
7  1  6
8  2  6
9  3  6

$$$$
6912
  Marvin  02260917012D          

 10  9  0  0  1  0            999 V2000
    4.2365   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  7  2  1  1  0  0  0
  8  3  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6912

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
76.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAAAQAAFAAABAADAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,4R)-pentane-1,2,3,4,5-pentol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,4R)-pentane-1,2,3,4,5-pentol

>  <PUBCHEM_IUPAC_NAME>
(2S,4R)-pentane-1,2,3,4,5-pentol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,4R)-pentane-1,2,3,4,5-pentol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,4R)-pentane-1,2,3,4,5-pentol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5?

>  <PUBCHEM_NIST_INCHIKEY>
HEBKCHPVOIAQTA-NGQZWQHPSA-N

>  <PUBCHEM_XLOGP3>
-2.5

>  <PUBCHEM_EXACT_MASS>
152.068473

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H12O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.14578

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(CO)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H](C([C@@H](CO)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
101

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.068473

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
7  2  5
8  3  5

$$$$
6919
  Marvin  02260917012D          

  8  8  0  0  0  0            999 V2000
    2.3174   -0.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409   -0.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825    0.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    1.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    1.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694   -0.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6919

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
99.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAACAAACASgkAIwDIAABkCIAKjSiAICCAAkIAAIiAFGCMgNJjKENR6CWSCkwBELuYaIJgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
furan-2-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-furancarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
furan-2-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
furan-2-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-furoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)

>  <PUBCHEM_NIST_INCHIKEY>
SMNDYUVBFMFKNZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.5

>  <PUBCHEM_EXACT_MASS>
112.016044

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H4O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
112.08346

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=COC(=C1)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=COC(=C1)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
50.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
112.016044

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
1  4  8
1  7  8
4  5  8
5  6  8
6  7  8

$$$$
6926
  Marvin  02260917012D          

 11 11  0  0  0  0            999 V2000
    3.5220    0.6971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470    0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6970    0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6926

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
219

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiMABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAQQCAAACAiBUAAwwYBAAIKAACRCQHDCAEAgAgAIiBwAZIgIICKAkZGAIABgkAAIyAcQAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminobenzenesulfonic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-aminobenzenesulfonic acid

>  <PUBCHEM_IUPAC_NAME>
2-aminobenzenesulfonic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanylbenzenesulfonic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminobenzenesulfonic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
ZMCHBSMFKQYNKA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.4

>  <PUBCHEM_EXACT_MASS>
173.014664

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H7NO3S

>  <PUBCHEM_MOLECULAR_WEIGHT>
173.18968

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)N)S(=O)(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)N)S(=O)(=O)O

>  <PUBCHEM_CACTVS_TPSA>
80.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
173.014664

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
6  7  8
6  8  8
7  9  8
8  10  8
9  11  8

$$$$
6989
  Marvin  02260917012D          

 11 11  0  0  0  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6989

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
120

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQSAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwPAOwAABAAAIAACAAAIAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-isopropyl-5-methyl-phenol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-isopropyl-5-methylphenol

>  <PUBCHEM_IUPAC_NAME>
5-methyl-2-propan-2-ylphenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-2-propan-2-yl-phenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-isopropyl-5-methyl-phenol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3

>  <PUBCHEM_NIST_INCHIKEY>
MGSRCZKZVOBKFT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.3

>  <PUBCHEM_EXACT_MASS>
150.104465

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H14O

>  <PUBCHEM_MOLECULAR_WEIGHT>
150.21756

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)C(C)C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)C(C)C)O

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
150.104465

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
9

>  <PUBCHEM_BONDANNOTATIONS>
3  6  8
3  7  8
6  9  8
7  10  8
8  10  8
8  9  8

$$$$
6998
  Marvin  02260917012D          

  9  9  0  0  0  0            999 V2000
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6998

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
101

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIwBoAAAgCIAihSgAACAAAkIAAIiAEGCMgIJjaCFRKAcUAk4BEImYeIyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxybenzaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxybenzaldehyde

>  <PUBCHEM_IUPAC_NAME>
2-hydroxybenzaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxybenzaldehyde

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxybenzaldehyde

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H

>  <PUBCHEM_NIST_INCHIKEY>
SMQUZDBALVYZAC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.8

>  <PUBCHEM_EXACT_MASS>
122.036779

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H6O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
122.12134

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
122.036779

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  5  8
4  6  8
5  7  8
6  8  8
7  8  8

$$$$
7017
  Marvin  02260917012D          

 13 14  0  0  0  0            999 V2000
    2.0930   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7017

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
149

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAwBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwOAOgAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenylphenol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-phenylphenol

>  <PUBCHEM_IUPAC_NAME>
2-phenylphenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenylphenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenylphenol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H

>  <PUBCHEM_NIST_INCHIKEY>
LLEMOWNGBBNAJR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.1

>  <PUBCHEM_EXACT_MASS>
170.073165

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H10O

>  <PUBCHEM_MOLECULAR_WEIGHT>
170.2072

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=CC=CC=C2O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=CC=CC=C2O

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.073165

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  13  8
2  4  8
2  5  8
3  6  8
3  7  8
4  8  8
5  9  8
6  10  8
7  11  8
8  12  8
9  12  8

$$$$
7095
  Marvin  02260917012D          

 12 13  0  0  0  0            999 V2000
    2.3644   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7095

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
100

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwAAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGAAAAAAADACAGAAwAIAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
phenylbenzene

>  <PUBCHEM_IUPAC_CAS_NAME>
phenylbenzene

>  <PUBCHEM_IUPAC_NAME>
phenylbenzene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
phenylbenzene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
phenylbenzene

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H

>  <PUBCHEM_NIST_INCHIKEY>
ZUOUZKKEUPVFJK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
4

>  <PUBCHEM_EXACT_MASS>
154.07825

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H10

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.2078

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=CC=CC=C2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=CC=CC=C2

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.07825

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
1  3  8
1  5  8
10  12  8
2  4  8
2  6  8
3  7  8
4  8  8
5  9  8
6  10  8
7  11  8
8  12  8
9  11  8

$$$$
7124
  Marvin  02260917012D          

 13 14  0  0  0  0            999 V2000
    2.0929   -0.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.2518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.4268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    1.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884   -0.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359   -0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7124

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
205

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHgAACAAADAiBngAwyPIIEgCoAyTyTASCgCAnAiAImCGwbNgKJvLAlbGEcQhkwAHY2YeYyLCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
quinoline-2-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-quinolinecarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
quinoline-2-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
quinoline-2-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
quinaldic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)

>  <PUBCHEM_NIST_INCHIKEY>
LOAUVZALPPNFOQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.6

>  <PUBCHEM_EXACT_MASS>
173.047678

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H7NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
173.16808

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=CC(=N2)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=CC(=N2)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
50.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
173.047678

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
11  12  8
3  5  8
3  9  8
4  5  8
4  6  8
4  7  8
5  8  8
6  10  8
7  11  8
8  12  8
9  10  8

$$$$
7152
  Marvin  02260917012D          

 12 11  0  0  0  0            999 V2000
    3.5220   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.9529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7152

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
153

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACAAAAADhgAYACAMAAgAIAACQCAAAAAAAAAAAAACIAAACEAAAACAAAAAAAACQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[carboxymethyl(2-hydroxyethyl)amino]acetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[carboxymethyl(2-hydroxyethyl)amino]acetic acid

>  <PUBCHEM_IUPAC_NAME>
2-[carboxymethyl(2-hydroxyethyl)amino]acetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[carboxymethyl(2-hydroxyethyl)amino]ethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[carboxymethyl(2-hydroxyethyl)amino]acetic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)

>  <PUBCHEM_NIST_INCHIKEY>
JYXGIOKAKDAARW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-3.5

>  <PUBCHEM_EXACT_MASS>
177.063722

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H11NO5

>  <PUBCHEM_MOLECULAR_WEIGHT>
177.15524

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CO)N(CC(=O)O)CC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CO)N(CC(=O)O)CC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
98.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
177.063722

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
7172
  Marvin  02260917012D          

 12 12  0  0  1  0            999 V2000
    1.6500    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7172

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
122

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADBThmAYyBoLAAgCAAiBCAAACAAAgIAAIiIAOCIgKNiKCkROEcAAk0BEYmAeQ4KQOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[1-hydroxy-2-(methylamino)ethyl]phenol

>  <PUBCHEM_IUPAC_CAS_NAME>
4-[1-hydroxy-2-(methylamino)ethyl]phenol

>  <PUBCHEM_IUPAC_NAME>
4-[1-hydroxy-2-(methylamino)ethyl]phenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[1-hydroxy-2-(methylamino)ethyl]phenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[1-hydroxy-2-(methylamino)ethyl]phenol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3

>  <PUBCHEM_NIST_INCHIKEY>
YRCWQPVGYLYSOX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.6

>  <PUBCHEM_EXACT_MASS>
167.094629

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H13NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
167.20502

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CNCC(C1=CC=C(C=C1)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CNCC(C1=CC=C(C=C1)O)O

>  <PUBCHEM_CACTVS_TPSA>
52.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
167.094629

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
4  6  3
6  7  8
6  8  8
7  9  8
8  10  8
9  11  8

$$$$
7222
  Marvin  02260917012D          

  9 10  0  0  0  0            999 V2000
    3.8597    0.6639    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7222

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
105

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiAABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAQAAAAACAiBVgS0wbIIEAikASRjRACD8KBxCjhI2Dw4ZJgIIKLgkZGEIAhggABIyAcQAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-benzothiazole

>  <PUBCHEM_IUPAC_CAS_NAME>
1,3-benzothiazole

>  <PUBCHEM_IUPAC_NAME>
1,3-benzothiazole

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-benzothiazole

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3-benzothiazole

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H

>  <PUBCHEM_NIST_INCHIKEY>
IOJUPLGTWVMSFF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2

>  <PUBCHEM_EXACT_MASS>
135.01427

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H5NS

>  <PUBCHEM_MOLECULAR_WEIGHT>
135.1863

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)N=CS2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)N=CS2

>  <PUBCHEM_CACTVS_TPSA>
12.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
135.01427

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
1  3  8
1  9  8
2  4  8
2  9  8
3  4  8
3  5  8
4  6  8
5  7  8
6  8  8
7  8  8

$$$$
7314
  Marvin  02260917012D          

 24 24  0  0  1  0            999 V2000
    3.5220   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0930   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 16  2  1  1  0  0  0
 18  2  1  6  0  0  0
 13  3  1  1  0  0  0
 14  4  1  6  0  0  0
 15  5  1  1  0  0  0
 19  6  1  1  0  0  0
 20  7  1  6  0  0  0
  8 21  1  0  0  0  0
 22  9  1  1  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 24  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 21  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7314

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
406

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

>  <PUBCHEM_CACTVS_HBOND_DONOR>
9

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAIAACQCAIAAAAAAAAAAAFAAAAREBYAAAAiQAAFIAAHAAHKbAxAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]hexanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hexanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hexanoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,12+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
JYTUSYBCFIZPBE-AMTLMPIISA-N

>  <PUBCHEM_XLOGP3_AA>
-5

>  <PUBCHEM_EXACT_MASS>
358.111126

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O12

>  <PUBCHEM_MOLECULAR_WEIGHT>
358.29588

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C(=O)O)O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)O)O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
218

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.111126

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
17  21  5
16  2  5
18  2  6
13  3  5
14  4  6
15  5  5
19  6  5
20  7  6
22  9  5

$$$$
7405
  Marvin  02260917012D          

  9  9  0  0  1  0            999 V2000
    1.6501   -0.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675    0.4358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260   -0.9233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -0.3463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697    0.1387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5148    0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897    0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348    0.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544   -0.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7405

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
154

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACALAAgAIAAGQGAAAAAAAAAAAAIGIAAACABIAgCAEQAAEFgCQAACcFwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-5-oxopyrrolidine-2-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-5-oxo-2-pyrrolidinecarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-5-oxopyrrolidine-2-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-5-oxopyrrolidine-2-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-5-ketoproline

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
ODHCTXKNWHHXJC-VKHMYHEASA-N

>  <PUBCHEM_XLOGP3_AA>
-0.8

>  <PUBCHEM_EXACT_MASS>
129.042593

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H7NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
129.11398

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(=O)NC1C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(=O)N[C@@H]1C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
66.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
129.042593

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
5  9  5

$$$$
7410
  Marvin  02260917012D          

  9  9  0  0  0  0            999 V2000
    1.6500    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7410

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
101

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASAmAAyAIAAAACIAqBSAAACAAAkAAAIiAEAAMgIIDKAFRCAIQAggAAIiYcIiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-phenylethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
1-phenylethanone

>  <PUBCHEM_IUPAC_NAME>
1-phenylethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-phenylethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-phenylethanone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3

>  <PUBCHEM_NIST_INCHIKEY>
KWOLFJPFCHCOCG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.6

>  <PUBCHEM_EXACT_MASS>
120.057515

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H8O

>  <PUBCHEM_MOLECULAR_WEIGHT>
120.14852

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CC=CC=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC=CC=C1

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
120.057515

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
2  3  8
2  4  8
3  6  8
4  7  8
6  8  8
7  8  8

$$$$
7413
  Marvin  02260917012D          

  9  9  0  0  0  0            999 V2000
    3.0790    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7413

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
104

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADQCAgAAACAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
cyclohexanecarboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
cyclohexanecarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
cyclohexanecarboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cyclohexanecarboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclohexanecarboxylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)

>  <PUBCHEM_NIST_INCHIKEY>
NZNMSOFKMUBTKW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.9

>  <PUBCHEM_EXACT_MASS>
128.08373

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H12O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
128.16898

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
128.08373

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
7420
  Marvin  02260917012D          

 10 10  0  0  0  0            999 V2000
    1.6500   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7420

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
133

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwDoAAAgCIAiDSCAACAAAkIAAIiAEGCMgIJjKCFRKAcQAkwBEImYfKyDCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxybenzoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxybenzoic acid

>  <PUBCHEM_IUPAC_NAME>
3-hydroxybenzoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-hydroxybenzoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxybenzoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
IJFXRHURBJZNAO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.5

>  <PUBCHEM_EXACT_MASS>
138.031694

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H6O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
138.12074

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
138.031694

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
4  5  8
4  6  8
5  7  8
6  8  8
7  9  8
8  9  8

$$$$
7427
  Marvin  02260917012D          

 23 24  0  0  1  0            999 V2000
    5.6655   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6655    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
 13  1  1  6  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
 14  4  1  1  0  0  0
 15  5  1  6  0  0  0
 16  6  1  6  0  0  0
 17  7  1  1  0  0  0
 18  8  1  1  0  0  0
 19  9  1  6  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  6  0  0  0
 21 23  1  1  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7427

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
348

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
8

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_NAME>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S,4S,5R,6R)-2-methylol-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
HDTRYLNUVZCQOY-LIZSDCNHSA-N

>  <PUBCHEM_XLOGP3_AA>
-4.2

>  <PUBCHEM_EXACT_MASS>
342.116212

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O11

>  <PUBCHEM_MOLECULAR_WEIGHT>
342.29648

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
190

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.116212

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
12  1  5
13  1  6
20  22  6
21  23  5
14  4  5
15  5  6
16  6  6
17  7  5
18  8  5
19  9  6

$$$$
7428
  Marvin  02260917012D          

 13 13  0  0  0  0            999 V2000
    2.0930    1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7428

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
181

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACAAAkIAAAiAEGiMgJJzKCNRqAcQElwBUJuYfK7DzOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 3,4,5-trihydroxybenzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
3,4,5-trihydroxybenzoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME>
methyl 3,4,5-trihydroxybenzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 3,4,5-trihydroxybenzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,5-trihydroxybenzoic acid methyl ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H8O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H3

>  <PUBCHEM_NIST_INCHIKEY>
FBSFWRHWHYMIOG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.9

>  <PUBCHEM_EXACT_MASS>
184.037173

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H8O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
184.14612

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=CC(=C(C(=C1)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=CC(=C(C(=C1)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
87

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
184.037173

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
14

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
6  7  8
6  8  8
7  10  8
8  9  8
9  11  8

$$$$
7439
  Marvin  02260917012D          

 11 11  0  0  1  0            999 V2000
    1.6500   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7439

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
223

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAiAAAAAAAAAAAAAAAAGgAAAAAADQSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAYMIgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-isopropenyl-2-methyl-cyclohex-2-en-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
5-isopropenyl-2-methyl-1-cyclohex-2-enone

>  <PUBCHEM_IUPAC_NAME>
2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-5-prop-1-en-2-yl-cyclohex-2-en-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-isopropenyl-2-methyl-cyclohex-2-en-1-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3

>  <PUBCHEM_NIST_INCHIKEY>
ULDHMXUKGWMISQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.4

>  <PUBCHEM_EXACT_MASS>
150.104465

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H14O

>  <PUBCHEM_MOLECULAR_WEIGHT>
150.21756

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC(CC1=O)C(=C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CCC(CC1=O)C(=C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
150.104465

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_BONDANNOTATIONS>
2  12  3

$$$$
7463
  Marvin  02260917012D          

 10 10  0  0  0  0            999 V2000
    2.3644    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7463

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
86.2

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAAAAAAADQCAGAAyAIAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-isopropyl-4-methyl-benzene

>  <PUBCHEM_IUPAC_CAS_NAME>
1-isopropyl-4-methylbenzene

>  <PUBCHEM_IUPAC_NAME>
1-methyl-4-propan-2-ylbenzene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-4-propan-2-yl-benzene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-isopropyl-4-methyl-benzene

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3

>  <PUBCHEM_NIST_INCHIKEY>
HFPZCAJZSCWRBC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
4.1

>  <PUBCHEM_EXACT_MASS>
134.10955

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H14

>  <PUBCHEM_MOLECULAR_WEIGHT>
134.21816

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C(C)C

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
134.10955

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
2  5  8
2  6  8
5  8  8
6  9  8
7  8  8
7  9  8

$$$$
7472
  Marvin  02260917012D          

 10 10  0  0  0  0            999 V2000
    2.3645    1.5717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7472

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
93.4

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAQAAAACAiBEAQywINAAACAACRCQACCAAAhAgAIiAAIZIgIICLAkZGEIAhgkABIyAcQAAAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
N1,N1-dimethylbenzene-1,4-diamine

>  <PUBCHEM_IUPAC_CAS_NAME>
N1,N1-dimethylbenzene-1,4-diamine

>  <PUBCHEM_IUPAC_NAME>
1-N,1-N-dimethylbenzene-1,4-diamine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N1,N1-dimethylbenzene-1,4-diamine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-aminophenyl)-dimethyl-amine

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H12N2/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
BZORFPDSXLZWJF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.8

>  <PUBCHEM_EXACT_MASS>
136.100048

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H12N2

>  <PUBCHEM_MOLECULAR_WEIGHT>
136.19428

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=CC=C(C=C1)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=CC=C(C=C1)N

>  <PUBCHEM_CACTVS_TPSA>
29.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
136.100048

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  5  8
4  9  8
5  10  8
6  10  8
6  9  8

$$$$
7478
  Marvin  02260917012D          

 11 11  0  0  0  0            999 V2000
    2.3644   -1.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7478

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
136

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJjKENRqAcSAkwBEIuYeI7CzOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methoxybenzoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
4-methoxybenzoic acid

>  <PUBCHEM_IUPAC_NAME>
4-methoxybenzoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methoxybenzoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methoxybenzoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
ZEYHEAKUIGZSGI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2

>  <PUBCHEM_EXACT_MASS>
152.047344

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H8O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.14732

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.047344

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
4  6  8
4  7  8
5  8  8
5  9  8
6  8  8
7  9  8

$$$$
7489
  Marvin  02260917012D          

 12 12  0  0  0  0            999 V2000
    3.0790    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7489

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
169

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACAmAAwCIAAAgCIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYeIyDCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
terephthalic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
terephthalic acid

>  <PUBCHEM_IUPAC_NAME>
terephthalic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
terephthalic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
terephthalic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)

>  <PUBCHEM_NIST_INCHIKEY>
KKEYFWRCBNTPAC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2

>  <PUBCHEM_EXACT_MASS>
166.026609

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H6O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
166.13084

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C(=O)O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C(=O)O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
74.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.026609

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  7  8
5  9  8
6  10  8
6  8  8
7  8  8
9  10  8

$$$$
7504
  Marvin  02260917012D          

  8  8  0  0  0  0            999 V2000
    3.0790    1.1880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7504

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
55.4

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAQAAAADADBGAQwAIBAAACAAiBCAACCAAAgAAAIiIAABIgIICKAkRGAIABggAAIiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
phenylmethanamine

>  <PUBCHEM_IUPAC_CAS_NAME>
phenylmethanamine

>  <PUBCHEM_IUPAC_NAME>
phenylmethanamine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
phenylmethanamine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzylamine

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2

>  <PUBCHEM_NIST_INCHIKEY>
WGQKYBSKWIADBV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.1

>  <PUBCHEM_EXACT_MASS>
107.073499

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H9N

>  <PUBCHEM_MOLECULAR_WEIGHT>
107.15306

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CN

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CN

>  <PUBCHEM_CACTVS_TPSA>
26

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
107.073499

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
2  4  8
2  5  8
4  6  8
5  7  8
6  8  8
7  8  8

$$$$
7515
  Marvin  02260917012D          

  8  8  0  0  0  0            999 V2000
    2.3644    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7515

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
55.4

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAQAAAACAiBEAQywILAAACAACRCQACCAAAhAgAIiIAIZIgIICLAkZGEIAhgkABIyAcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
N-methylaniline

>  <PUBCHEM_IUPAC_CAS_NAME>
N-methylaniline

>  <PUBCHEM_IUPAC_NAME>
N-methylaniline

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-methylaniline

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
methyl(phenyl)amine

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3

>  <PUBCHEM_NIST_INCHIKEY>
AFBPFSWMIHJQDM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.7

>  <PUBCHEM_EXACT_MASS>
107.073499

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H9N

>  <PUBCHEM_MOLECULAR_WEIGHT>
107.15306

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CNC1=CC=CC=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CNC1=CC=CC=C1

>  <PUBCHEM_CACTVS_TPSA>
12

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
107.073499

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
2  3  8
2  4  8
3  5  8
4  6  8
5  7  8
6  7  8

$$$$
7533
  Marvin  02260917012D          

 11 11  0  0  0  0            999 V2000
    3.0791    0.9818    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    1.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7533

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
200

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAHAAQSAAACCjBAAQAAABAAIAAAAAAADAAAAAAAAAAAIAAAAAAAAIAgAAAAAAAEAAAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
cyclohexylsulfamic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
cyclohexylsulfamic acid

>  <PUBCHEM_IUPAC_NAME>
cyclohexylsulfamic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cyclohexylsulfamic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclohexylsulfamic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
HCAJEUSONLESMK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.6

>  <PUBCHEM_EXACT_MASS>
179.061614

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H13NO3S

>  <PUBCHEM_MOLECULAR_WEIGHT>
179.23732

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)NS(=O)(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)NS(=O)(=O)O

>  <PUBCHEM_CACTVS_TPSA>
66.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
179.061614

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
7644
  Marvin  02260917012D          

 12 12  0  0  0  0            999 V2000
    3.7934    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  3  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7644

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
167

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACAmAIyCIAABACIAiDSCAACAAAgAAAIiAAAAMgIJCKAMRCAMAAggAAIqYcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 3-phenylprop-2-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
3-phenyl-2-propenoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME>
methyl 3-phenylprop-2-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 3-phenylprop-2-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-phenylacrylic acid methyl ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3

>  <PUBCHEM_NIST_INCHIKEY>
CCRCUPLGCSFEDV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.6

>  <PUBCHEM_EXACT_MASS>
162.06808

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H10O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
162.1852

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C=CC1=CC=CC=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C=CC1=CC=CC=C1

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
162.06808

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  5  8
4  7  8
5  8  8
6  10  1
7  9  8
8  9  8

$$$$
7649
  Marvin  02260917012D          

 13 13  0  0  0  0            999 V2000
    3.7934    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  2  3  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7649

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
179

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACgmAIyCIAABACIAiDSCAACAAAgAAAIiAAAAMgIJCKAMRCCMAAggAAIqYcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 3-phenylprop-2-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
3-phenyl-2-propenoic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME>
ethyl 3-phenylprop-2-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 3-phenylprop-2-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-phenylacrylic acid ethyl ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3

>  <PUBCHEM_NIST_INCHIKEY>
KBEBGUQPQBELIU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3

>  <PUBCHEM_EXACT_MASS>
176.08373

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H12O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
176.21178

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C=CC1=CC=CC=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C=CC1=CC=CC=C1

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
176.08373

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  5  8
4  8  8
5  9  8
6  11  1
8  10  8
9  10  8

$$$$
7680
  Marvin  02260917012D          

 10 10  0  0  0  0            999 V2000
    3.7934    0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7680

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
116

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADACBmAAwAIBAAACIAiFSEAACAAAgAAAIiAEAAIgIIDKAlRGAIAAgkAAIiAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenylacetamide

>  <PUBCHEM_IUPAC_CAS_NAME>
2-phenylacetamide

>  <PUBCHEM_IUPAC_NAME>
2-phenylacetamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenylethanamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenylacetamide

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
LSBDFXRDZJMBSC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.5

>  <PUBCHEM_EXACT_MASS>
135.068414

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H9NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
135.16316

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC(=O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CC(=O)N

>  <PUBCHEM_CACTVS_TPSA>
43.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
135.068414

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
3  5  8
3  6  8
5  7  8
6  8  8
7  10  8
8  10  8

$$$$
7720
  Marvin  02260917012D          

  9  8  0  0  1  0            999 V2000
    2.0930    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7720

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
52.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethylhexan-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-ethyl-1-hexanol

>  <PUBCHEM_IUPAC_NAME>
2-ethylhexan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethylhexan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethylhexan-1-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
YIWUKEYIRIRTPP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.1

>  <PUBCHEM_EXACT_MASS>
130.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
130.22792

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(CC)CO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(CC)CO

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
130.135765

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
2  10  3

$$$$
7768
  Marvin  02260917012D          

  8  8  0  0  0  0            999 V2000
    1.6501   -0.8043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384   -0.6479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4509    1.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9653    0.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6259    1.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7818   -0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115    0.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951   -0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7768

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
90.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABYAAAAAAAAAAHgAQAAAACADBgAQAAALAAAAIAAEQEAAAAAAAAAAAAIEIAAAAABIAgAAEAAAAFgCAAAEYCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
azepan-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2-azepanone

>  <PUBCHEM_IUPAC_NAME>
azepan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
azepan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
azepan-2-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)

>  <PUBCHEM_NIST_INCHIKEY>
JBKVHLHDHHXQEQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.1

>  <PUBCHEM_EXACT_MASS>
113.084064

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H11NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
113.15764

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(=O)NCC1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(=O)NCC1

>  <PUBCHEM_CACTVS_TPSA>
29.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
113.084064

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

$$$$
7799
  Marvin  02260917012D          

 12 11  0  0  0  0            999 V2000
    3.0791    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7799

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
110

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl octanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
octanoic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME>
ethyl octanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl octanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
caprylic acid ethyl ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
YYZUSRORWSJGET-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.5

>  <PUBCHEM_EXACT_MASS>
172.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
172.2646

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC(=O)OCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC(=O)OCC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.14633

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
7800
  Marvin  02260917012D          

 16 15  0  0  0  0            999 V2000
    3.0791    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7800

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
155

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl dodecanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
dodecanoic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME>
ethyl dodecanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl dodecanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
lauric acid ethyl ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h3-13H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
MMXKVMNBHPAILY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
5.6

>  <PUBCHEM_EXACT_MASS>
228.20893

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H28O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
228.37092

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCC(=O)OCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCC(=O)OCC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.20893

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
7911
  Marvin  02260917012D          

  7  6  0  0  0  0            999 V2000
    2.8075   -0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7911

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
87.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBDMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAACACBgAAAAABAAAAIAAEQEAAAAAAAAAAAAAEAAAAAAAgIQAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
propanediamide

>  <PUBCHEM_IUPAC_CAS_NAME>
propanediamide

>  <PUBCHEM_IUPAC_NAME>
propanediamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propanediamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
malonamide

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H6N2O2/c4-2(6)1-3(5)7/h1H2,(H2,4,6)(H2,5,7)

>  <PUBCHEM_NIST_INCHIKEY>
WRIRWRKPLXCTFD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.8

>  <PUBCHEM_EXACT_MASS>
102.042927

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H6N2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
102.09194

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(=O)N)C(=O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(=O)N)C(=O)N

>  <PUBCHEM_CACTVS_TPSA>
86.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
102.042927

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

$$$$
7913
  Marvin  02260917012D          

  7  6  0  0  0  0            999 V2000
    4.2365    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7913

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
87.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBDMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABgAQAAAAAAAAAAABAALAAAAIAAAAEAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
carbamoylurea

>  <PUBCHEM_IUPAC_CAS_NAME>
carbamoylurea

>  <PUBCHEM_IUPAC_NAME>
carbamoylurea

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-aminocarbonylurea

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbamoylurea

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)

>  <PUBCHEM_NIST_INCHIKEY>
OHJMTUPIZMNBFR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.7

>  <PUBCHEM_EXACT_MASS>
103.038176

>  <PUBCHEM_MOLECULAR_FORMULA>
C2H5N3O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
103.08

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(=O)(N)NC(=O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(=O)(N)NC(=O)N

>  <PUBCHEM_CACTVS_TPSA>
98.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
103.038176

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

$$$$
7965
  Marvin  02260917012D          

  7  7  0  0  0  0            999 V2000
    2.3645    1.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7965

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
46.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAHAAQAAAACCjBAAQAAABAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAIAgAAAAAAAEAAAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
cyclohexanamine

>  <PUBCHEM_IUPAC_CAS_NAME>
cyclohexanamine

>  <PUBCHEM_IUPAC_NAME>
cyclohexanamine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cyclohexanamine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclohexylamine

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2

>  <PUBCHEM_NIST_INCHIKEY>
PAFZNILMFXTMIY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.5

>  <PUBCHEM_EXACT_MASS>
99.104799

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H13N

>  <PUBCHEM_MOLECULAR_WEIGHT>
99.17412

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)N

>  <PUBCHEM_CACTVS_TPSA>
26

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
99.104799

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
7971
  Marvin  02260917012D          

  7  7  0  0  0  0            999 V2000
    1.6500    0.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7971

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
56

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiIAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAACAAACATBkgQ8hpIIEgCgADBnRASCgCAxYiAI2CA/bJgKJuLSkZOEcAhkwBHY2AYwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
pyridin-3-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
3-pyridinol

>  <PUBCHEM_IUPAC_NAME>
pyridin-3-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pyridin-3-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pyridin-3-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H

>  <PUBCHEM_NIST_INCHIKEY>
GRFNBEZIAWKNCO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.5

>  <PUBCHEM_EXACT_MASS>
95.037114

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H5NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
95.0993

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CN=C1)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CN=C1)O

>  <PUBCHEM_CACTVS_TPSA>
33.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
95.037114

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
2  6  8
2  7  8
3  4  8
3  6  8
4  5  8
5  7  8

$$$$
8050
  Marvin  02260917012D          

 13 12  0  0  0  0            999 V2000
    2.3645    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8050

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
121

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl decanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
decanoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME>
methyl decanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl decanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
capric acid methyl ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-10H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
YRHYCMZPEVDGFQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
4.7

>  <PUBCHEM_EXACT_MASS>
186.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
186.29118

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
186.16198

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
8066
  Marvin  02260917012D          

  6  5  0  0  0  0            999 V2000
    2.0930   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  3  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8066

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
66

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAIAAAAAAgBAEAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
but-2-yne-1,4-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-butyne-1,4-diol

>  <PUBCHEM_IUPAC_NAME>
but-2-yne-1,4-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
but-2-yne-1,4-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
but-2-yne-1,4-diol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2

>  <PUBCHEM_NIST_INCHIKEY>
DLDJFQGPPSQZKI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.1

>  <PUBCHEM_EXACT_MASS>
86.036779

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H6O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
86.08924

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C#CCO)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C#CCO)O

>  <PUBCHEM_CACTVS_TPSA>
40.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
86.036779

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
8086
  Marvin  02260917012D          

  9  8  0  0  1  0            999 V2000
    6.3799    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8086

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
60.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACBThgAYCAALAAgAAAAAAAAAAAAAAAAAAAIAIAAACEAAAAAAEAAAAEACQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-hydroxypropylamino)propan-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(2-hydroxypropylamino)-2-propanol

>  <PUBCHEM_IUPAC_NAME>
1-(2-hydroxypropylamino)propan-2-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-hydroxypropylamino)propan-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-hydroxypropylamino)propan-2-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H15NO2/c1-5(8)3-7-4-6(2)9/h5-9H,3-4H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
LVTYICIALWPMFW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.8

>  <PUBCHEM_EXACT_MASS>
133.110279

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H15NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
133.1888

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CNCC(C)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CNCC(C)O)O

>  <PUBCHEM_CACTVS_TPSA>
52.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
133.110279

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
6  14  3
7  15  3

$$$$
8091
  Marvin  02260917012D          

 11 10  0  0  0  0            999 V2000
    2.3645    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8091

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
99.7

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl octanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
octanoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME>
methyl octanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl octanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
caprylic acid methyl ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
JGHZJRVDZXSNKQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.6

>  <PUBCHEM_EXACT_MASS>
158.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
158.23802

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
158.13068

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
8094
  Marvin  02260917012D          

  9  8  0  0  0  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8094

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
79

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyCCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
heptanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
heptanoic acid

>  <PUBCHEM_IUPAC_NAME>
heptanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
heptanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
enanthic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)

>  <PUBCHEM_NIST_INCHIKEY>
MNWFXJYAOYHMED-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.5

>  <PUBCHEM_EXACT_MASS>
130.09938

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H14O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
130.18486

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
130.09938

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
8139
  Marvin  02260917012D          

 15 14  0  0  0  0            999 V2000
    2.3645    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8139

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
144

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl dodecanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
dodecanoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME>
methyl dodecanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl dodecanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
lauric acid methyl ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
UQDUPQYQJKYHQI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
5.8

>  <PUBCHEM_EXACT_MASS>
214.19328

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H26O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
214.34434

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
214.19328

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
8158
  Marvin  02260917012D          

 11 10  0  0  0  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8158

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
99.7

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
nonanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
nonanoic acid

>  <PUBCHEM_IUPAC_NAME>
nonanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
nonanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pelargonic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)

>  <PUBCHEM_NIST_INCHIKEY>
FBUKVWPVBMHYJY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.5

>  <PUBCHEM_EXACT_MASS>
158.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
158.23802

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
158.13068

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
8174
  Marvin  02260917012D          

 11 10  0  0  0  0            999 V2000
    2.0930   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8174

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
61.9

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
decan-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
1-decanol

>  <PUBCHEM_IUPAC_NAME>
decan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
decan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
decan-1-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3

>  <PUBCHEM_NIST_INCHIKEY>
MWKFXSUHUHTGQN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
4.6

>  <PUBCHEM_EXACT_MASS>
158.167065

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H22O

>  <PUBCHEM_MOLECULAR_WEIGHT>
158.28108

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCO

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
158.167065

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
8181
  Marvin  02260917012D          

 19 18  0  0  0  0            999 V2000
    2.3645    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8181

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
190

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl hexadecanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
hexadecanoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME>
methyl hexadecanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl hexadecanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
palmitic acid methyl ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
FLIACVVOZYBSBS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
7.9

>  <PUBCHEM_EXACT_MASS>
270.25588

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H34O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
270.45066

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.25588

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
8193
  Marvin  02260917012D          

 13 12  0  0  0  0            999 V2000
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8193

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
81.2

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
dodecan-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
1-dodecanol

>  <PUBCHEM_IUPAC_NAME>
dodecan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dodecan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dodecan-1-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3

>  <PUBCHEM_NIST_INCHIKEY>
LQZZUXJYWNFBMV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
5.1

>  <PUBCHEM_EXACT_MASS>
186.198365

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H26O

>  <PUBCHEM_MOLECULAR_WEIGHT>
186.33424

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCO

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
186.198365

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
8201
  Marvin  02260917012D          

 21 20  0  0  0  0            999 V2000
    2.3645    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5108    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2253    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8201

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
214

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl octadecanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
octadecanoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME>
methyl octadecanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl octadecanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
stearic acid methyl ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
HPEUJPJOZXNMSJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
9

>  <PUBCHEM_EXACT_MASS>
298.28718

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H38O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
298.50382

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.28718

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
8215
  Marvin  02260917012D          

 24 23  0  0  0  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2393    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9538    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6682    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3827    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0973    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8117    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 24  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8215

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
250

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
docosanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
docosanoic acid

>  <PUBCHEM_IUPAC_NAME>
docosanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
docosanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
behenic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)

>  <PUBCHEM_NIST_INCHIKEY>
UKMSUNONTOPOIO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
9.6

>  <PUBCHEM_EXACT_MASS>
340.334131

>  <PUBCHEM_MOLECULAR_FORMULA>
C22H44O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
340.58356

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.334131

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
8221
  Marvin  02260917012D          

 19 18  0  0  0  0            999 V2000
    2.0930   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2393    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9538   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8221

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
145

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
octadecan-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
1-octadecanol

>  <PUBCHEM_IUPAC_NAME>
octadecan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
octadecan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
octadecan-1-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3

>  <PUBCHEM_NIST_INCHIKEY>
GLDOVTGHNKAZLK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
8.4

>  <PUBCHEM_EXACT_MASS>
270.292266

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H38O

>  <PUBCHEM_MOLECULAR_WEIGHT>
270.49372

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCO

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.292266

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
8222
  Marvin  02260917012D          

 20 19  0  0  0  0            999 V2000
    8.0804   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5108    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2253   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8222

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
132

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
icosane

>  <PUBCHEM_IUPAC_CAS_NAME>
icosane

>  <PUBCHEM_IUPAC_NAME>
icosane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
icosane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
icosane

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
CBFCDTFDPHXCNY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
10.4

>  <PUBCHEM_EXACT_MASS>
282.328651

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H42

>  <PUBCHEM_MOLECULAR_WEIGHT>
282.54748

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCC

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.328651

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
8299
  Marvin  02260917012D          

  5  4  0  0  0  0            999 V2000
    3.7935    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8299

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
40.2

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACASggAICAAAAAgAIAIAQAAIAAAAAAAAAAABAAAAAEAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-hydroxypropan-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
1-hydroxy-2-propanone

>  <PUBCHEM_IUPAC_NAME>
1-hydroxypropan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-hydroxypropan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-hydroxyacetone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3

>  <PUBCHEM_NIST_INCHIKEY>
XLSMFKSTNGKWQX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.7

>  <PUBCHEM_EXACT_MASS>
74.036779

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H6O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
74.07854

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)CO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)CO

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
74.036779

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
4

$$$$
8343
  Marvin  02260917012D          

 28 28  0  0  1  0            999 V2000
    5.9370   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  2  0  0  0  0
  4 22  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8343

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
394

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADQCgmAIyCIAABACIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqYfLyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
bis(2-ethylhexyl) benzene-1,2-dicarboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
benzene-1,2-dicarboxylic acid bis(2-ethylhexyl) ester

>  <PUBCHEM_IUPAC_NAME>
bis(2-ethylhexyl) benzene-1,2-dicarboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
bis(2-ethylhexyl) benzene-1,2-dicarboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzene-1,2-dicarboxylic acid bis(2-ethylhexyl) ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3

>  <PUBCHEM_NIST_INCHIKEY>
BJQHLKABXJIVAM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
7.4

>  <PUBCHEM_EXACT_MASS>
390.27701

>  <PUBCHEM_MOLECULAR_FORMULA>
C24H38O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
390.55612

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC

>  <PUBCHEM_CACTVS_TPSA>
52.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.27701

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
5  9  3
6  10  3

$$$$
8370
  Marvin  02260917012D          

 12 12  0  0  0  0            999 V2000
    3.0790    1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8370

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
104

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBgAAAHAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAACAIAAAAACAIAECAAAIAAAACAAABAAAACAAAgBAAAikAAAogIICKBEhCAIAAggAAIiAcAAAAAAAAQAACAAAQAACAAAQAACAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2,3,4,5,6-hexachlorobenzene

>  <PUBCHEM_IUPAC_CAS_NAME>
1,2,3,4,5,6-hexachlorobenzene

>  <PUBCHEM_IUPAC_NAME>
1,2,3,4,5,6-hexachlorobenzene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2,3,4,5,6-hexachlorobenzene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2,3,4,5,6-hexachlorobenzene

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9

>  <PUBCHEM_NIST_INCHIKEY>
CKAPSXZOOQJIBF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
5.7

>  <PUBCHEM_EXACT_MASS>
283.810166

>  <PUBCHEM_MOLECULAR_FORMULA>
C6Cl6

>  <PUBCHEM_MOLECULAR_WEIGHT>
284.7822

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
281.813116

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
7  8  8
7  9  8
8  10  8
9  11  8

$$$$
8375
  Marvin  02260917012D          

 10 10  0  0  0  0            999 V2000
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8375

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
131

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyBoAAAgCIAqBSAAACAAAkIAAIiAEGCMgIJjaCFRKAcUAk4BEImYeIyKCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-hydroxyphenyl)ethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(2-hydroxyphenyl)ethanone

>  <PUBCHEM_IUPAC_NAME>
1-(2-hydroxyphenyl)ethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-hydroxyphenyl)ethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-hydroxyphenyl)ethanone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H8O2/c1-6(9)7-4-2-3-5-8(7)10/h2-5,10H,1H3

>  <PUBCHEM_NIST_INCHIKEY>
JECYUBVRTQDVAT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.9

>  <PUBCHEM_EXACT_MASS>
136.05243

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H8O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
136.14792

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CC=CC=C1O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC=CC=C1O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
136.05243

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
9

>  <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  5  8
4  7  8
5  8  8
7  9  8
8  9  8

$$$$
8400
  Marvin  02260917012D          

 16 17  0  0  1  0            999 V2000
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8400

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
225

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADBSgmAIwAIAAAgCIAqBSAAICAAAkAAAIiAFACMgINjKAFRCAcQAkwAEImYeIyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-1,2-di(phenyl)ethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-1,2-di(phenyl)ethanone

>  <PUBCHEM_IUPAC_NAME>
2-hydroxy-1,2-di(phenyl)ethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxy-1,2-di(phenyl)ethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-1,2-di(phenyl)ethanone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H

>  <PUBCHEM_NIST_INCHIKEY>
ISAOCJYIOMOJEB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.1

>  <PUBCHEM_EXACT_MASS>
212.08373

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H12O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
212.24388

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
212.08373

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
10  15  8
11  13  8
12  13  8
14  16  8
15  16  8
3  4  3
4  7  8
4  8  8
6  10  8
6  9  8
7  11  8
8  12  8
9  14  8

$$$$
8406
  Marvin  02260917012D          

 11 11  0  0  0  0            999 V2000
    4.2365    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8406

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
165

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACgmAIwCIAAAgCIAijSiAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYeLyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-formylbenzoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-formylbenzoic acid

>  <PUBCHEM_IUPAC_NAME>
2-formylbenzoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methanoylbenzoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-formylbenzoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)

>  <PUBCHEM_NIST_INCHIKEY>
DYNFCHNNOHNJFG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1

>  <PUBCHEM_EXACT_MASS>
150.031694

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H6O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
150.13144

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C=O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C=O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
54.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
150.031694

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
4  5  8
4  6  8
5  7  8
6  8  8
7  9  8
8  9  8

$$$$
8419
  Marvin  02260917012D          

 12 12  0  0  0  0            999 V2000
    3.7935    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8419

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
147

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASgmAIyBoAABACIAihSgAACCAAkIAAIiAEGiMgNJjKENRqAMSIkwBEKqYeKzBDOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,4-dimethoxybenzaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
3,4-dimethoxybenzaldehyde

>  <PUBCHEM_IUPAC_NAME>
3,4-dimethoxybenzaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,4-dimethoxybenzaldehyde

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4-dimethoxybenzaldehyde

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
WJUFSDZVCOTFON-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.5

>  <PUBCHEM_EXACT_MASS>
166.062994

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H10O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
166.1739

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C=O)OC

>  <PUBCHEM_CACTVS_TPSA>
35.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.062994

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
4  5  8
4  7  8
5  8  8
6  7  8
6  9  8
8  9  8

$$$$
8446
  Marvin  02260917012D          

 10 11  0  0  0  0            999 V2000
    3.8596    0.6639    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -0.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1661    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8446

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
126

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByAABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAQAAAAACAiBVgAywbIIEAikASRiRACD8KBhCjhImDwwZJgIIKLgkZGEIAhggADoyAcQAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-1,3-benzothiazole

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-1,3-benzothiazole

>  <PUBCHEM_IUPAC_NAME>
2-methyl-1,3-benzothiazole

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-1,3-benzothiazole

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-1,3-benzothiazole

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3

>  <PUBCHEM_NIST_INCHIKEY>
DXYYSGDWQCSKKO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3

>  <PUBCHEM_EXACT_MASS>
149.02992

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H7NS

>  <PUBCHEM_MOLECULAR_WEIGHT>
149.21288

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=CC=CC=C2S1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=CC=CC=C2S1

>  <PUBCHEM_CACTVS_TPSA>
12.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
149.02992

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
1  3  8
1  5  8
2  4  8
2  5  8
3  4  8
3  6  8
4  7  8
6  8  8
7  9  8
8  9  8

$$$$
8468
  Marvin  02260917012D          

 12 12  0  0  0  0            999 V2000
    2.3645   -1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8468

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
168

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACCAAkIAAIiAEGiMgNJjKGNRqAcSMkwBELuYfK7DTOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-3-methoxy-benzoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-3-methoxybenzoic acid

>  <PUBCHEM_IUPAC_NAME>
4-hydroxy-3-methoxybenzoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-hydroxy-3-methoxy-benzoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-3-methoxy-benzoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)

>  <PUBCHEM_NIST_INCHIKEY>
WKOLLVMJNQIZCI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.4

>  <PUBCHEM_EXACT_MASS>
168.042259

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H8O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
168.14672

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)C(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
66.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.042259

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
4

>  <PUBCHEM_BONDANNOTATIONS>
5  7  8
5  8  8
6  7  8
6  9  8
8  10  8
9  10  8

$$$$
8512
  Marvin  02260917012D          

 17 19  0  0  0  0            999 V2000
    3.6957    1.4452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -1.7230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0805    1.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817   -0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098   -0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897   -0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8074    0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8074   -0.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -0.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8512

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
349

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAGgAACAAADASAmAAwBoAAAgCIAqBSAAACAAAkIAAIiAEGCMgIJjaCFRKAcUAk4BEImYeLyPCOgAABAAAYAACAAAYAADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-hydroxyanthracene-9,10-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
1-hydroxyanthracene-9,10-dione

>  <PUBCHEM_IUPAC_NAME>
1-hydroxyanthracene-9,10-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-hydroxyanthracene-9,10-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-hydroxy-9,10-anthraquinone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H

>  <PUBCHEM_NIST_INCHIKEY>
BTLXPCBPYBNQNR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.5

>  <PUBCHEM_EXACT_MASS>
224.047344

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H8O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
224.21152

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O

>  <PUBCHEM_CACTVS_TPSA>
54.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
224.047344

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  15  8
12  16  8
13  17  8
14  15  8
16  17  8
4  10  8
4  5  8
5  11  8
6  12  8
6  7  8
7  13  8

$$$$
8582
  Marvin  02260917012D          

 23 25  0  0  1  0            999 V2000
    4.1642    2.7253    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322   -0.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5676   -1.0243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5707    0.7706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4178    1.9403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105    3.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492    2.9789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3791    2.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -1.5760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -2.9039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.6524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9010   -0.5382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1159   -0.7918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9024    0.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1182    0.5430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8647    1.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -2.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  2  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
 14  3  1  1  0  0  0
 16  4  1  1  0  0  0
  5 18  1  0  0  0  0
  8 22  2  0  0  0  0
 15 10  1  6  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 20  2  0  0  0  0
 11 21  1  0  0  0  0
 12 19  1  0  0  0  0
 12 23  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8582

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
555

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzvAIAAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEABgAAAHgAQCCAACBzhlgYFsBfMFxCoQQdxdICAgC0XEKABUIGoVECDWApAyCAeQIAPAALTAGDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)-2-tetrahydrofuranyl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-keto-3H-purin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
GRSZFWQUAKGDAV-KQYNXXCUSA-N

>  <PUBCHEM_XLOGP3>
-3.7

>  <PUBCHEM_EXACT_MASS>
348.0471

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H13N4O8P

>  <PUBCHEM_MOLECULAR_WEIGHT>
348.205981

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
176

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.0471

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
15  10  6
10  19  8
10  20  8
11  20  8
11  21  8
12  19  8
12  23  8
13  22  8
13  23  8
17  18  6
19  21  8
21  22  8
14  3  5
16  4  5

$$$$
8697
  Marvin  02260917012D          

 10  9  0  0  1  0            999 V2000
    5.9370    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8697

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
99.4

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethylhexanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-ethylhexanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-ethylhexanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethylhexanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethylhexanoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
OBETXYAYXDNJHR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.6

>  <PUBCHEM_EXACT_MASS>
144.11503

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H16O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
144.21144

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(CC)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(CC)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
144.11503

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
3  11  3

$$$$
8742
  Marvin  02260917012D          

 12 12  0  0  1  0            999 V2000
    3.5220    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075    0.7466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.7466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  7  2  1  1  0  0  0
  8  3  1  6  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8742

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
222

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAiAAAAAAAAAAAAAAAAGgAACAAADBSggAIACAAAAgCIAiDSCAAAAAAgAAAACAEAAEgBFBIAAQAAUAAFwAAJEYPK7CTAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(3R,4S,5R)-3,4,5-trihydroxy-1-cyclohexenecarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
(3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
JXOHGGNKMLTUBP-HSUXUTPPSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.7

>  <PUBCHEM_EXACT_MASS>
174.052823

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H10O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
174.1513

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(C=C1C(=O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
98

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
174.052823

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
6  1  6
7  2  5
8  3  6

$$$$
8784
  Marvin  02260917012D          

 11 11  0  0  0  0            999 V2000
    3.7934    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  3  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8784

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
155

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACAmAAwCIAAAgCIAiDSCAACAAAgAAAIiAAAAMgIJCKAERCAMAAggAAImYcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-phenylprop-2-enoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-phenyl-2-propenoic acid

>  <PUBCHEM_IUPAC_NAME>
3-phenylprop-2-enoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-phenylprop-2-enoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-phenylacrylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)

>  <PUBCHEM_NIST_INCHIKEY>
WBYWAXJHAXSJNI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.1

>  <PUBCHEM_EXACT_MASS>
148.05243

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H8O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
148.15862

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C=CC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C=CC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
148.05243

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  5  8
4  7  8
5  8  8
6  10  1
7  9  8
8  9  8

$$$$
8843
  Marvin  02260917012D          

 11 10  0  0  0  0            999 V2000
    6.6515   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  3  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8843

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
171

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADACggAICAAAAAACIAihSgAAAAAAgAAAACAAAAEgAAAIAAQAAAAAAgAAIAQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,7-dimethylocta-2,6-dienal

>  <PUBCHEM_IUPAC_CAS_NAME>
3,7-dimethylocta-2,6-dienal

>  <PUBCHEM_IUPAC_NAME>
3,7-dimethylocta-2,6-dienal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,7-dimethylocta-2,6-dienal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,7-dimethylocta-2,6-dienal

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3

>  <PUBCHEM_NIST_INCHIKEY>
WTEVQBCEXWBHNA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3

>  <PUBCHEM_EXACT_MASS>
152.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.23344

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CC=O)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCCC(=CC=O)C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.120115

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
4  8  1

$$$$
8871
  Marvin  02260917012D          

  7  7  0  0  0  0            999 V2000
    1.6500   -0.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8871

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
135

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQAAAACADBgAQAAALAAACIACFWUACAAAAAAgAICIAIAEAIAAAAAQAAAAAAEgAAgYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1H-pyridin-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
1H-pyridin-2-one

>  <PUBCHEM_IUPAC_NAME>
1H-pyridin-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1H-pyridin-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-pyridone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)

>  <PUBCHEM_NIST_INCHIKEY>
UBQKCCHYAOITMY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.6

>  <PUBCHEM_EXACT_MASS>
95.037114

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H5NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
95.0993

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=O)NC=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=O)NC=C1

>  <PUBCHEM_CACTVS_TPSA>
29.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
95.037114

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
2  3  8
2  5  8
3  4  8
4  6  8
5  7  8
6  7  8

$$$$
8892
  Marvin  02260917012D          

  8  7  0  0  0  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8892

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
68.9

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGISAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
hexanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
hexanoic acid

>  <PUBCHEM_IUPAC_NAME>
hexanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hexanoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)

>  <PUBCHEM_NIST_INCHIKEY>
FUZZWVXGSFPDMH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.9

>  <PUBCHEM_EXACT_MASS>
116.08373

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
116.15828

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
116.08373

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
8897
  Marvin  02260917012D          

  9  8  0  0  0  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8897

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
108

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAAAADBgAQACALAAgAIAACQCAAAAAAAAAAAAICIAAACAAAAACAAAAAAAACQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(carboxymethylamino)acetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(carboxymethylamino)acetic acid

>  <PUBCHEM_IUPAC_NAME>
2-(carboxymethylamino)acetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(carboxymethylamino)ethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(carboxymethylamino)acetic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)

>  <PUBCHEM_NIST_INCHIKEY>
NBZBKCUXIYYUSX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-3.3

>  <PUBCHEM_EXACT_MASS>
133.037508

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H7NO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
133.10268

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(=O)O)NCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(=O)O)NCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
86.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
133.037508

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
8914
  Marvin  02260917012D          

 10  9  0  0  0  0            999 V2000
    8.0804   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8914

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
52.7

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
nonan-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
1-nonanol

>  <PUBCHEM_IUPAC_NAME>
nonan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
nonan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
nonan-1-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3

>  <PUBCHEM_NIST_INCHIKEY>
ZWRUINPWMLAQRD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
4.3

>  <PUBCHEM_EXACT_MASS>
144.151415

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H20O

>  <PUBCHEM_MOLECULAR_WEIGHT>
144.2545

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCO

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
144.151415

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
9050
  Marvin  02260917012D          

 25 28  0  0  1  0            999 V2000
    6.6263    1.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9696    1.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993   -0.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849   -0.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -0.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    0.7515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9196   -0.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    0.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799   -0.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -1.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  2 21  2  0  0  0  0
  3 25  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  1  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 18  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 19 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9050

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
652

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGDIAAAAGgAACAAAD0SggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAEgAEBIAAQAAQAAFgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(17R)-17-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_NAME>
(17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(17R)-17-hydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(17R)-17-glycoloyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15?,16?,17?,19?,20?,21-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
WHBHBVVOGNECLV-VLAJLFEZSA-N

>  <PUBCHEM_XLOGP3>
2.5

>  <PUBCHEM_EXACT_MASS>
346.214409

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H30O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
346.4605

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC(=O)C=C1CCC3C2CCC4(C3CC[C@@]4(C(=O)CO)O)C

>  <PUBCHEM_CACTVS_TPSA>
74.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.214409

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
15

>  <PUBCHEM_BONDANNOTATIONS>
9  1  6
10  20  3
5  16  3
6  13  3
7  15  3
8  12  3

$$$$
9064
  Marvin  02260917012D          

 21 23  0  0  1  0            999 V2000
    5.6654    0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -1.0144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9508   -0.1894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6654   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  7  2  1  6  0  0  0
  3 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9064

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
364

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIwBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNNyKGMRqCeCGlwBULuAfA4PwOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol

>  <PUBCHEM_IUPAC_NAME>
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
PFTAWBLQPZVEMU-DZGCQCFKSA-N

>  <PUBCHEM_XLOGP3>
0.4

>  <PUBCHEM_EXACT_MASS>
290.079038

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H14O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
290.26806

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
110

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.079038

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
90

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  13  8
11  14  8
12  15  8
12  16  8
13  17  8
14  18  8
15  19  8
16  20  8
17  18  8
19  21  8
7  2  6
20  21  8
8  12  5

$$$$
9316
  Marvin  02260917012D          

 21 20  0  0  0  0            999 V2000
    2.3645    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5108    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2253    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  3  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  3  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9316

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
314

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAAAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl octadeca-9,12,15-trienoate

>  <PUBCHEM_IUPAC_CAS_NAME>
octadeca-9,12,15-trienoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME>
methyl octadeca-9,12,15-trienoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl octadeca-9,12,15-trienoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
octadeca-9,12,15-trienoic acid methyl ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
DVWSXZIHSUZZKJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
6.2

>  <PUBCHEM_EXACT_MASS>
292.24023

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H32O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
292.45618

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC=CCC=CCCCCCCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC=CCC=CCC=CCCCCCCCC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.24023

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  12  1
14  15  1
18  19  1

$$$$
9378
  Marvin  02260917012D          

 13 13  0  0  1  0            999 V2000
    3.7934    0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9378

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
173

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIwDoAAAgCIAiDSCAICAAAgIAAIiAFGCIgJNjKCERKAcAAkwBEJmAeIyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-3-(4-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-3-(4-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-hydroxy-3-(4-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxy-3-(4-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-3-(4-hydroxyphenyl)propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)

>  <PUBCHEM_NIST_INCHIKEY>
JVGVDSSUAVXRDY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.3

>  <PUBCHEM_EXACT_MASS>
182.057909

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H10O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
182.1733

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CC(C(=O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CC(C(=O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
77.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.057909

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  13  8
6  8  8
6  9  8
7  16  3
8  10  8
9  11  8

$$$$
9395
  Marvin  02260917012D          

 18 18  0  0  0  0            999 V2000
    3.3000    1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8710   -2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5856    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8710   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8710   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7290    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  CHG  2   6  -1   8   1
M  END
>  <PUBCHEM_COMPOUND_CID>
9395

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
300

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAIAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAEACAACAyhkAIyxoAQQRCBQCRCQ4CCAAAgIgAoiAAGbIoIJiKAkZOAMABkwBEIyAewQAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
diethyl (4-nitrophenyl) phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
phosphoric acid diethyl (4-nitrophenyl) ester

>  <PUBCHEM_IUPAC_NAME>
diethyl (4-nitrophenyl) phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
diethyl (4-nitrophenyl) phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
phosphoric acid diethyl (4-nitrophenyl) ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
WYMSBXTXOHUIGT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2

>  <PUBCHEM_EXACT_MASS>
275.055874

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H14NO6P

>  <PUBCHEM_MOLECULAR_WEIGHT>
275.195021

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOP(=O)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOP(=O)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]

>  <PUBCHEM_CACTVS_TPSA>
87.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
275.055874

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
12  15  8
13  16  8
14  15  8
14  16  8
9  12  8
9  13  8

$$$$
9475
  Marvin  02260917012D          

  9  8  0  0  1  0            999 V2000
    4.5080    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9475

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
93.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCABAAgAIAACQCAAAAAAAAAAAAIGAAAACABIAgAAAQAAEEAAAAAGYSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminohexanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-aminohexanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-aminohexanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanylhexanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminohexanoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)

>  <PUBCHEM_NIST_INCHIKEY>
LRQKBLKVPFOOQJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-1.5

>  <PUBCHEM_EXACT_MASS>
131.094629

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H13NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
131.17292

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
63.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
131.094629

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
6  14  3

$$$$
9476
  Marvin  02260917012D          

 25 26  0  0  1  0            999 V2000
    6.6515   -0.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6679    1.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3179    1.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.9851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3659   -0.2525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3659    0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.6650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7949   -0.2525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4929    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  1 17  1  0  0  0  0
 10  2  1  1  0  0  0
 14  3  1  1  0  0  0
 15  4  1  1  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 23  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  6  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  3  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9476

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
534

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAGgAACAAADFSgmAIwDoAABgCIAiDSCAICAAAgIAAIiAFGiMgJNjKCMRKCcAElwBELuYfK7DzOIAABAAAAQABCAAIQAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)-1-oxoallyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxy-cyclohexane-1-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)acryloyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/t11-,12-,14-,16+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
CWVRJTMFETXNAD-NCZKRNLISA-N

>  <PUBCHEM_XLOGP3_AA>
-0.4

>  <PUBCHEM_EXACT_MASS>
354.095082

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H18O9

>  <PUBCHEM_MOLECULAR_WEIGHT>
354.30872

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
165

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.095082

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
10

>  <PUBCHEM_BONDANNOTATIONS>
11  1  6
18  19  1
10  2  5
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
14  3  5
15  4  5

$$$$
9679
  Marvin  02260917012D          

  9  9  0  0  0  0            999 V2000
    4.3828    0.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -0.7425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    0.5270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.1946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413   -1.3196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850   -0.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301    0.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697   -0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9679

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
126

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjoAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQAAAACAgBlgQFsBbJkACoAQdxdACAgC2XEKABUYGoVECASAhASCAUAIAIAAJAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-amino-1H-imidazole-5-carboxamide

>  <PUBCHEM_IUPAC_CAS_NAME>
4-amino-1H-imidazole-5-carboxamide

>  <PUBCHEM_IUPAC_NAME>
4-amino-1H-imidazole-5-carboxamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanyl-1H-imidazole-5-carboxamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amino-1H-imidazole-5-carboxamide

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8)

>  <PUBCHEM_NIST_INCHIKEY>
DVNYTAVYBRSTGK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.5

>  <PUBCHEM_EXACT_MASS>
126.054161

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H6N4O

>  <PUBCHEM_MOLECULAR_WEIGHT>
126.11664

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC(=C(N1)C(=O)N)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC(=C(N1)C(=O)N)N

>  <PUBCHEM_CACTVS_TPSA>
97.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
126.054161

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
13

>  <PUBCHEM_BONDANNOTATIONS>
2  6  8
2  8  8
3  7  8
3  8  8
6  7  8

$$$$
9698
  Marvin  02260917012D          

 32 33  0  0  1  0            999 V2000
    4.9740   -2.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -1.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5464   -1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9618   -1.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0270   -0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -0.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7867   -1.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2020   -0.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4422    0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1312   -2.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2672    0.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5075    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6825    0.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9228    1.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4367   -1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7477    1.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9172    0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1630    2.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9880    2.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4032    3.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3977    1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 18 22  1  0  0  0  0
 19 25  2  0  0  0  0
 19 28  1  0  0  0  0
 21 23  2  0  0  0  0
 21 29  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9698

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
517

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAACRAAAAGgAACAAADUSAmAACBoAABgCAAgBAAAACCAAgIAAAiAAECIgMJiKGMBqCeCCkwBEIuAfAwPAOwQADAAAYAACCAAYAADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,5,7,8-tetramethyl-2-(5,9,13-trimethyltetradecyl)chroman-6-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
2,5,7,8-tetramethyl-2-(5,9,13-trimethyltetradecyl)-6-chromanol

>  <PUBCHEM_IUPAC_NAME>
2,5,7,8-tetramethyl-2-(5,9,13-trimethyltetradecyl)-3,4-dihydrochromen-6-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,5,7,8-tetramethyl-2-(5,9,13-trimethyltetradecyl)-3,4-dihydrochromen-6-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,5,7,8-tetramethyl-2-(5,9,13-trimethyltetradecyl)chroman-6-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C30H52O2/c1-21(2)13-11-15-23(4)17-12-16-22(3)14-9-10-19-30(8)20-18-27-26(7)28(31)24(5)25(6)29(27)32-30/h21-23,31H,9-20H2,1-8H3

>  <PUBCHEM_NIST_INCHIKEY>
MGVUEHOYGMMEJV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
11.2

>  <PUBCHEM_EXACT_MASS>
444.396731

>  <PUBCHEM_MOLECULAR_FORMULA>
C30H52O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
444.73268

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=C2CCC(OC2=C1C)(C)CCCCC(C)CCCC(C)CCCC(C)C)C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=C2CCC(OC2=C1C)(C)CCCCC(C)CCCC(C)CCCC(C)C)C)O

>  <PUBCHEM_CACTVS_TPSA>
29.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.396731

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
32

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
9

>  <PUBCHEM_BONDANNOTATIONS>
13  14  8
13  19  8
14  21  8
16  24  3
19  25  8
21  23  8
23  25  8
3  12  3
7  20  3

$$$$
9700
  Marvin  02260917012D          

 21 22  0  0  1  0            999 V2000
    5.2818   -2.5755    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465   -0.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816   -1.9942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7970   -1.9080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7668   -3.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9494   -2.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6144   -3.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.7678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.0054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -1.3268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4916   -1.3268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4115   -0.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9764   -1.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
 12  3  1  1  0  0  0
  4 16  1  0  0  0  0
  5 18  2  0  0  0  0
  6 20  2  0  0  0  0
 15 10  1  6  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  6  0  0  0
 14 15  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9700

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
529

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzPAIAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCCAADBThgAYDAAPABxCIQgFWUICAAAAAAAAAAAEIAECBEAIAgQAOQAAPByIDAMCwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-tetrahydrofuranyl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,5R)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
GYOZYWVXFNDGLU-XLPZGREQSA-N

>  <PUBCHEM_XLOGP3>
-2.8

>  <PUBCHEM_EXACT_MASS>
322.056602

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H15N2O8P

>  <PUBCHEM_MOLECULAR_WEIGHT>
322.208461

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O

>  <PUBCHEM_CACTVS_TPSA>
146

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
322.056602

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
15  10  6
10  17  8
10  18  8
11  18  8
11  20  8
13  16  6
17  19  8
19  20  8
12  3  5

$$$$
9750
  Marvin  02260917012D          

 12 11  0  0  1  0            999 V2000
    5.6655    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  9  5  1  6  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9750

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
171

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQBCALAAgAIAACQGAAAAAAAAAAAAIGIAACCABIAgAAEQAAEFgIAAACYEQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-5-ureido-pentanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-5-ureidopentanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-5-(carbamoylamino)pentanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-5-(aminocarbonylamino)-2-azanyl-pentanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-5-ureido-valeric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
RHGKLRLOHDJJDR-BYPYZUCNSA-N

>  <PUBCHEM_XLOGP3>
-4.3

>  <PUBCHEM_EXACT_MASS>
175.095691

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H13N3O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
175.18572

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CC(C(=O)O)N)CNC(=O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C[C@@H](C(=O)O)N)CNC(=O)N

>  <PUBCHEM_CACTVS_TPSA>
118

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
175.095691

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
9  5  6

$$$$
9791
  Marvin  02260917012D          

 22 25  0  0  1  0            999 V2000
    3.9559    1.1727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363    1.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849   -0.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993   -0.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -0.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -0.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    1.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    0.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -1.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    1.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    0.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -1.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  2  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 15 16  1  0  0  0  0
 17 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9791

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
616

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGDIAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMJiMCPgAAAAAAAAACAAAQAACAAAAAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-trione

>  <PUBCHEM_IUPAC_CAS_NAME>
10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-trione

>  <PUBCHEM_IUPAC_NAME>
10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-trione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-trione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-trione

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,17H,3-8,10H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
RZRPTBIGEANTGU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.6

>  <PUBCHEM_EXACT_MASS>
300.172545

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H24O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
300.39206

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4=O)C

>  <PUBCHEM_CACTVS_TPSA>
51.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.172545

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
30

>  <PUBCHEM_BONDANNOTATIONS>
4  9  3
5  11  3
6  12  3
7  18  3
8  19  3

$$$$
9958
  Marvin  02260917012D          

  9  9  0  0  0  0            999 V2000
    3.5220    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9958

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
92.9

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGiIgJJiKCERKAcAEkwBEJmAeAwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methylbenzene-1,2-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
4-methylbenzene-1,2-diol

>  <PUBCHEM_IUPAC_NAME>
4-methylbenzene-1,2-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methylbenzene-1,2-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methylpyrocatechol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3

>  <PUBCHEM_NIST_INCHIKEY>
ZBCATMYQYDCTIZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.4

>  <PUBCHEM_EXACT_MASS>
124.05243

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H8O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
124.13722

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)O)O

>  <PUBCHEM_CACTVS_TPSA>
40.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
124.05243

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
18

>  <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  5  8
4  6  8
5  8  8
6  7  8
7  8  8

$$$$
9984
  Marvin  02260917012D          

 13 13  0  0  0  0            999 V2000
    3.5220    1.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  3  0  0  0
 11 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9984

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
189

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyBoAABgCIAihSgAACCAAgIAAIiAAGiMgNJiKGMRqAcCMkwBELuYeAwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-hydroxy-3-methoxy-phenyl)prop-2-enal

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(4-hydroxy-3-methoxyphenyl)-2-propenal

>  <PUBCHEM_IUPAC_NAME>
3-(4-hydroxy-3-methoxyphenyl)prop-2-enal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-hydroxy-3-methoxy-phenyl)prop-2-enal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-hydroxy-3-methoxy-phenyl)acrolein

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3

>  <PUBCHEM_NIST_INCHIKEY>
DKZBBWMURDFHNE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.5

>  <PUBCHEM_EXACT_MASS>
178.062994

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H10O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
178.1846

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C=CC=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)C=CC=O)O

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.062994

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
10  11  1
4  6  8
4  8  8
5  6  8
5  7  8
7  9  8
8  9  8

$$$$
10113
  Marvin  02260917012D          

  6  5  0  0  0  0            999 V2000
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10113

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
75.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBDMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAADgAQAAAAAAABgAAAAABAAAAIAAEQEAAAAAAAAAAAAACAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
oxamide

>  <PUBCHEM_IUPAC_CAS_NAME>
oxamide

>  <PUBCHEM_IUPAC_NAME>
oxamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethanediamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
oxamide

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C2H4N2O2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)

>  <PUBCHEM_NIST_INCHIKEY>
YIKSCQDJHCMVMK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.6

>  <PUBCHEM_EXACT_MASS>
88.027277

>  <PUBCHEM_MOLECULAR_FORMULA>
C2H4N2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
88.06536

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(=O)(C(=O)N)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(=O)(C(=O)N)N

>  <PUBCHEM_CACTVS_TPSA>
86.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
88.027277

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

$$$$
10229
  Marvin  02260917012D          

 15 17  0  0  0  0            999 V2000
    3.6958   -1.6868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    0.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    0.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819    0.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958   -0.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819   -0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019    0.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832    1.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -0.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1026    0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    0.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945    1.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -0.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1090    1.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10229

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
225

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAGgAACAAADASAmAAwBsAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwPAO4AADAAAYAADAAAYAADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
phenanthren-9-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
9-phenanthrenol

>  <PUBCHEM_IUPAC_NAME>
phenanthren-9-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
phenanthren-9-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
phenanthren-9-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C14H10O/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9,15H

>  <PUBCHEM_NIST_INCHIKEY>
DZKIUEHLEXLYKM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.6

>  <PUBCHEM_EXACT_MASS>
194.073165

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H10O

>  <PUBCHEM_MOLECULAR_WEIGHT>
194.2286

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)O

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.073165

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  15  8
12  14  8
13  15  8
2  3  8
2  4  8
2  8  8
3  5  8
3  9  8
4  10  8
4  6  8
5  11  8
5  7  8
6  7  8
8  12  8
9  13  8

$$$$
10241
  Marvin  02260917012D          

 14 16  0  0  0  0            999 V2000
    3.5859    1.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819   -0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898   -0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2266    0.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450    0.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5859    0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473   -1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408    0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3326   -1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390   -1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5876   -0.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -0.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10241

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
222

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAGABQAAAGgAAAAAADASAmAAwAIAAAACIAqBSAAACAAAkAAAIiAEAAMgIIDKAFRCAIQAggAAIiYcIiMCOgAAAAAAQAAAAAAAAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
fluoren-9-one

>  <PUBCHEM_IUPAC_CAS_NAME>
9-fluorenone

>  <PUBCHEM_IUPAC_NAME>
fluoren-9-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
fluoren-9-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
fluoren-9-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H

>  <PUBCHEM_NIST_INCHIKEY>
YLQWCDOCJODRMT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.6

>  <PUBCHEM_EXACT_MASS>
180.057515

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H8O

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.20202

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C3=CC=CC=C3C2=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C3=CC=CC=C3C2=O

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.057515

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  13  8
12  14  8
2  4  8
2  7  8
3  5  8
3  8  8
4  9  8
5  10  8
7  11  8
8  12  8
9  13  8

$$$$
10243
  Marvin  02260917012D          

 13 14  0  0  0  0            999 V2000
    1.6499   -1.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -1.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    1.6851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    1.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162    0.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162    1.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637    0.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637    1.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    1.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10243

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
205

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHgAACAAADAjBngQ8yPIIEgCoAzT3TACCgCA1AiAI2CE4bNgIJvLAlZGEcQhkwAHI2Ye8yOCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
quinoline-4-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
4-quinolinecarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
quinoline-4-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
quinoline-4-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cinchoninic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)

>  <PUBCHEM_NIST_INCHIKEY>
VQMSRUREDGBWKT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.5

>  <PUBCHEM_EXACT_MASS>
173.047678

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H7NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
173.16808

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CC=N2)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CC=N2)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
50.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
173.047678

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
3  12  8
3  5  8
4  5  8
4  6  8
4  7  8
5  8  8
6  9  8
7  10  8
8  11  8
9  12  8

$$$$
10250
  Marvin  02260917012D          

 12 13  0  0  0  0            999 V2000
    3.0790   -1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.2558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309   -0.6969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309    1.0104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784   -0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10250

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
230

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjsAAAAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAACxgAAAHgAQAAAACAjBlgQtsBLIEACoARd3dACAgC0XEiAJUAG4dECAQEhAQCAUAIgIBSLAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1H-pteridine-2,4-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
1H-pteridine-2,4-dione

>  <PUBCHEM_IUPAC_NAME>
1H-pteridine-2,4-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1H-pteridine-2,4-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1H-pteridine-2,4-quinone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)

>  <PUBCHEM_NIST_INCHIKEY>
UYEUUXMDVNYCAM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1

>  <PUBCHEM_EXACT_MASS>
164.033425

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H4N4O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
164.12156

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN=C2C(=N1)C(=O)NC(=O)N2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN=C2C(=N1)C(=O)NC(=O)N2

>  <PUBCHEM_CACTVS_TPSA>
84

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
164.033425

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
9

>  <PUBCHEM_BONDANNOTATIONS>
11  12  8
3  10  8
3  8  8
4  10  8
4  9  8
5  11  8
5  7  8
6  12  8
6  8  8
7  8  8
7  9  8

$$$$
10251
  Marvin  02260917012D          

 17 19  0  0  1  0            999 V2000
    4.5079    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599   -1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    0.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073   -0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    0.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10251

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
281

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAAAAAADBSgmAIwBoAABACIAqBSAAACCAAkIAAIiAEGCMgMJjaENRqCOWCk4BEIqYeIyOCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenylchroman-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2-phenyl-4-chromanone

>  <PUBCHEM_IUPAC_NAME>
2-phenyl-2,3-dihydrochromen-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenyl-2,3-dihydrochromen-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenylchroman-4-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2

>  <PUBCHEM_NIST_INCHIKEY>
ZONYXWQDUYMKFB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.2

>  <PUBCHEM_EXACT_MASS>
224.08373

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H12O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
224.25458

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
224.08373

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
10  16  8
11  13  8
12  14  8
13  14  8
15  17  8
16  17  8
3  5  3
5  10  8
5  9  8
7  11  8
7  8  8
8  12  8
9  15  8

$$$$
10253
  Marvin  02260917012D          

 14 14  0  0  0  0            999 V2000
    2.0930   -0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10253

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
229

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADATBmAQwDoLAAgCIAiHSGACCAAAkIAAIiIGODMgKJjaClTOEcUhm5hGYmYeYyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2-hydroxybenzoyl)amino]acetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[[(2-hydroxyphenyl)-oxomethyl]amino]acetic acid

>  <PUBCHEM_IUPAC_NAME>
2-[(2-hydroxybenzoyl)amino]acetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2-hydroxyphenyl)carbonylamino]ethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2-hydroxybenzoyl)amino]acetic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)

>  <PUBCHEM_NIST_INCHIKEY>
ONJSZLXSECQROL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.9

>  <PUBCHEM_EXACT_MASS>
195.053158

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H9NO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
195.17206

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C(=O)NCC(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C(=O)NCC(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
86.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
195.053158

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
7

>  <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  13  8
6  8  8
6  9  8
8  11  8
9  12  8

$$$$
10367
  Marvin  02260917012D          

 12 12  0  0  0  0            999 V2000
    2.0930    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10367

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
184

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiOAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAACAAACAiBlgAwiJIIEgCoASTyTASCgCAnAiAImCGwbNgKJvLAlbGEcQhkwAHY2YeYyCCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
pyridine-2,6-dicarboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
pyridine-2,6-dicarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
pyridine-2,6-dicarboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pyridine-2,6-dicarboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dipicolinic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)

>  <PUBCHEM_NIST_INCHIKEY>
WJJMNDUMQPNECX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.6

>  <PUBCHEM_EXACT_MASS>
167.021858

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H5NO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
167.1189

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=NC(=C1)C(=O)O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=NC(=C1)C(=O)O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
87.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
167.021858

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  6  8
5  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$
10393
  Marvin  02260917012D          

 10 10  0  0  0  0            999 V2000
    3.0790    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10393

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
85.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIwBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgINiKCERKAcAAkwBEImAeAwKAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(2-hydroxyethyl)phenol

>  <PUBCHEM_IUPAC_CAS_NAME>
4-(2-hydroxyethyl)phenol

>  <PUBCHEM_IUPAC_NAME>
4-(2-hydroxyethyl)phenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-hydroxyethyl)phenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2-hydroxyethyl)phenol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2

>  <PUBCHEM_NIST_INCHIKEY>
YCCILVSKPBXVIP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.4

>  <PUBCHEM_EXACT_MASS>
138.06808

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H10O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
138.1638

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CCO)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CCO)O

>  <PUBCHEM_CACTVS_TPSA>
40.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
138.06808

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
4  6  8
4  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$
10394
  Marvin  02260917012D          

 12 12  0  0  0  0            999 V2000
    2.3644   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10394

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
148

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwDoAAAgCIAiDSCAACAAAgIAAIiAEGCIgIJjKCERKAcAAkwBEImAeIyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(4-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_NAME>
3-(4-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-hydroxyphenyl)propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)

>  <PUBCHEM_NIST_INCHIKEY>
NMHMNPHRMNGLLB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.2

>  <PUBCHEM_EXACT_MASS>
166.062994

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H10O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
166.1739

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CCC(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CCC(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.062994

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
5  7  8
5  8  8
7  9  8
8  10  8
9  11  8

$$$$
10428
  Marvin  02260917012D          

  9  9  0  0  1  0            999 V2000
    3.0791   -1.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    1.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10428

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
132

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAADESggAICCAAABgAIAACQCAAAAAAAAAAAAAEAAAAAABYAAAACQAAFIAAAAACIBAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-4-methyl-tetrahydropyran-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-4-methyl-2-tetrahydropyranone

>  <PUBCHEM_IUPAC_NAME>
4-hydroxy-4-methyloxan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-hydroxy-4-methyl-oxan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-4-methyl-tetrahydropyran-2-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3

>  <PUBCHEM_NIST_INCHIKEY>
JYVXNLLUYHCIIH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.3

>  <PUBCHEM_EXACT_MASS>
130.062994

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H10O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
130.1418

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCOC(=O)C1)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CCOC(=O)C1)O

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
130.062994

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
4  2  3

$$$$
10434
  Marvin  02260917012D          

  8  8  0  0  0  0            999 V2000
    3.0790    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10434

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
113

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAACASAgAAAAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIIAAAAAAAAAAAAAAEICgAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
cyclohexane-1,3-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
cyclohexane-1,3-dione

>  <PUBCHEM_IUPAC_NAME>
cyclohexane-1,3-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cyclohexane-1,3-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclohexane-1,3-quinone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2

>  <PUBCHEM_NIST_INCHIKEY>
HJSLFCCWAKVHIW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0

>  <PUBCHEM_EXACT_MASS>
112.05243

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H8O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
112.12652

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(=O)CC(=O)C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(=O)CC(=O)C1

>  <PUBCHEM_CACTVS_TPSA>
34.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
112.05243

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

$$$$
10436
  Marvin  02260917012D          

  9  9  0  0  0  0            999 V2000
    1.6500   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10436

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
82.9

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyBoAAAgCAAiBCAAACAAAgIAAAiAAGCIgIJyKCERKAcAAlwBUImAeA4BQOAAABCAAAAAAAAAIQAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methylbenzene-1,3-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
5-methylbenzene-1,3-diol

>  <PUBCHEM_IUPAC_NAME>
5-methylbenzene-1,3-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methylbenzene-1,3-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methylresorcinol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3

>  <PUBCHEM_NIST_INCHIKEY>
OIPPWFOQEKKFEE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.6

>  <PUBCHEM_EXACT_MASS>
124.05243

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H8O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
124.13722

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC(=C1)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC(=C1)O)O

>  <PUBCHEM_CACTVS_TPSA>
40.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
124.05243

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
10

>  <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  5  8
4  7  8
5  6  8
6  8  8
7  8  8

$$$$
10465
  Marvin  02260917012D          

 19 18  0  0  0  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2393    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10465

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
190

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
heptadecanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
heptadecanoic acid

>  <PUBCHEM_IUPAC_NAME>
heptadecanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
heptadecanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
heptadecanoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)

>  <PUBCHEM_NIST_INCHIKEY>
KEMQGTRYUADPNZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
6.9

>  <PUBCHEM_EXACT_MASS>
270.25588

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H34O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
270.45066

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.25588

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
10467
  Marvin  02260917012D          

 22 21  0  0  0  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2393    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9538    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6682    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3827    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10467

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
226

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
icosanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
icosanoic acid

>  <PUBCHEM_IUPAC_NAME>
icosanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
icosanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
arachidic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)

>  <PUBCHEM_NIST_INCHIKEY>
VKOBVWXKNCXXDE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
8.5

>  <PUBCHEM_EXACT_MASS>
312.302831

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H40O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
312.5304

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.302831

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
10469
  Marvin  02260917012D          

 28 27  0  0  0  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2393    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9538    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6682    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3827    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0973    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8117    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5262    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2407    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9552    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6697    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10469

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
301

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
24

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
hexacosanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
hexacosanoic acid

>  <PUBCHEM_IUPAC_NAME>
hexacosanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexacosanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cerotic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C26H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-25H2,1H3,(H,27,28)

>  <PUBCHEM_NIST_INCHIKEY>
XMHIUKTWLZUKEX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
11.8

>  <PUBCHEM_EXACT_MASS>
396.396731

>  <PUBCHEM_MOLECULAR_FORMULA>
C26H52O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
396.68988

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.396731

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
10569
  Marvin  02260917012D          

 22 24  0  0  1  0            999 V2000
    1.9007   -1.9035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463   -2.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673    0.0913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8673   -0.7337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5818    0.5038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1298   -1.1747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1298    0.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818   -1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823    0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962    0.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673    0.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962   -0.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5505   -1.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094    1.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256   -1.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0470    0.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537    1.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7697    1.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7729    2.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4826    1.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  1  0  0  0
  4  6  1  0  0  0  0
  4  9  1  1  0  0  0
  5 11  1  0  0  0  0
  5 13  1  1  0  0  0
  6  8  1  0  0  0  0
  6 15  1  1  0  0  0
  6 17  1  6  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 13 16  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10569

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
542

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAyRIAAAAAAAACIAAAAGgAACAAADwCAgAACCAAAAgCIAiDSCAAAAAAgAAAACAEAAAgIABIAAQAAQAAEgAAIgAOIyPCPgAAAAAAAAAAAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,4aR,4bR,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(1R,4aR,4bR,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid

>  <PUBCHEM_IUPAC_NAME>
(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,4aR,4bR,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
RSWGJHLUYNHPMX-ONCXSQPRSA-N

>  <PUBCHEM_XLOGP3_AA>
4.8

>  <PUBCHEM_EXACT_MASS>
302.22458

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H30O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
302.451

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.22458

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
3  12  5
4  23  6
5  24  6
6  15  5

$$$$
10592
  Marvin  02260917012D          

 26 29  0  0  1  0            999 V2000
    3.9559    0.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263    1.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9696    1.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849   -0.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993   -0.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -0.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -0.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    0.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    0.7515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9130   -1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799   -0.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -1.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
 13  2  1  6  0  0  0
  3 24  2  0  0  0  0
  4 25  2  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  1  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10592

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
632

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAAD1SggAICAAAAAgAIAIAQAAIAAAAAAAAAAAFAAAAAEBIAAAAAQAAFAAAAAAHIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(17R)-11,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_NAME>
(17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(17R)-11,17-dihydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(17R)-17-glycoloyl-11,17-dihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-16,18,22,24,26H,3-11H2,1-2H3/t12?,14?,15?,16?,18?,19?,20?,21-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
ACSFOIGNUQUIGE-JYJHGPBPSA-N

>  <PUBCHEM_XLOGP3_AA>
2.1

>  <PUBCHEM_EXACT_MASS>
364.224974

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H32O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
364.47578

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)CC1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC(=O)CC1CCC3C2C(CC4(C3CC[C@@]4(C(=O)CO)O)C)O

>  <PUBCHEM_CACTVS_TPSA>
94.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.224974

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
26

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
9

>  <PUBCHEM_BONDANNOTATIONS>
11  1  3
10  21  3
14  18  3
13  2  6
6  16  3
7  15  3
8  11  3
9  20  3

$$$$
10635
  Marvin  02260917012D          

 21 24  0  0  1  0            999 V2000
    7.1363    1.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849   -0.5301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6703   -0.1176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993   -0.1176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993    0.7074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9196   -0.5357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9130   -1.3950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    1.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799   -0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    0.9589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6572   -1.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -1.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  1  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  6  0  0  0
  4  7  1  0  0  0  0
  4  9  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  1  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  1  0  0  0
  8 14  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10635

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
459

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgAIAIAQAAAAAAAAAAAAAAEAAAAAEBIAAAAAQAAEAAAAAAGIyPCPgAAAAAAAAACAAAQAACAAAIAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_NAME>
(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
NVKAWKQGWWIWPM-ABEVXSGRSA-N

>  <PUBCHEM_XLOGP3>
3.7

>  <PUBCHEM_EXACT_MASS>
290.22458

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H30O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
290.4403

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.22458

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
13  1  5
3  22  5
4  23  6
5  24  6
6  17  5
7  18  5
8  25  6

$$$$
10680
  Marvin  02260917012D          

 17 19  0  0  0  0            999 V2000
    4.5079    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599   -1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    0.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073   -0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    0.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10680

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
326

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAAAAAADASAmAAwBoAABACIAqBSAAACCAAkIAAIiAEGCMgMJjaENRqCOWCk4BEIqYeIyKCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenylchromen-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2-phenyl-1-benzopyran-4-one

>  <PUBCHEM_IUPAC_NAME>
2-phenylchromen-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenylchromen-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenylchromone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H

>  <PUBCHEM_NIST_INCHIKEY>
VHBFFQKBGNRLFZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.6

>  <PUBCHEM_EXACT_MASS>
222.06808

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H10O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
222.2387

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.06808

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
1  4  8
1  5  8
10  14  8
11  15  8
12  16  8
13  14  8
15  17  8
16  17  8
3  5  8
3  7  8
3  9  8
4  8  8
5  10  8
6  11  8
6  12  8
7  8  8
9  13  8

$$$$
10685
  Marvin  02260917012D          

 12 13  0  0  0  0            999 V2000
    5.1795    1.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.3428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10685

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
149

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADAjhngY8wPLJkgCgAzRnRACCgCAxAiAI2aA4ZJgIMOLAkZGEYAhk0AHIyAew0OMOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1H-indol-3-yl)ethanol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(1H-indol-3-yl)ethanol

>  <PUBCHEM_IUPAC_NAME>
2-(1H-indol-3-yl)ethanol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1H-indol-3-yl)ethanol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1H-indol-3-yl)ethanol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2

>  <PUBCHEM_NIST_INCHIKEY>
MBBOMCVGYCRMEA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.8

>  <PUBCHEM_EXACT_MASS>
161.084064

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H11NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
161.20044

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)CCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)CCO

>  <PUBCHEM_CACTVS_TPSA>
36

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
161.084064

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
2  5  8
2  7  8
3  4  8
3  7  8
4  5  8
4  8  8
5  10  8
8  11  8

$$$$
10690
  Marvin  02260917012D          

 13 12  0  0  1  0            999 V2000
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  9  2  1  6  0  0  0
 10  3  1  1  0  0  0
 11  4  1  6  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10690

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
170

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

>  <PUBCHEM_XLOGP3_AA>
-3.4

>  <PUBCHEM_EXACT_MASS>
196.058303

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O7

>  <PUBCHEM_MOLECULAR_WEIGHT>
196.15528

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(C(C(=O)O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
139

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.058303

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
8  1  6
9  2  6
10  3  5
11  4  6

$$$$
10712
  Marvin  02260917012D          

 23 24  0  0  1  0            999 V2000
    5.6655   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
 14  1  1  1  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
 13  4  1  1  0  0  0
 16  5  1  6  0  0  0
 17  6  1  1  0  0  0
 18  7  1  6  0  0  0
 19  8  1  6  0  0  0
 21  9  1  1  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 15 22  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  1  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10712

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
382

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
8

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)-3-tetrahydropyranyl]oxy]tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_NAME>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S,4S,5R,6S)-2-methylol-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
GUBGYTABKSRVRQ-QRZGKKJRSA-N

>  <PUBCHEM_XLOGP3_AA>
-4.7

>  <PUBCHEM_EXACT_MASS>
342.116212

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O11

>  <PUBCHEM_MOLECULAR_WEIGHT>
342.29648

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
190

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.116212

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
12  1  6
14  1  5
15  22  5
20  23  5
13  4  5
16  5  6
17  6  5
18  7  6
19  8  6
21  9  5

$$$$
10726
  Marvin  02260917012D          

 12 12  0  0  1  0            999 V2000
    2.0929    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10726

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
150

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCgmAIwCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIMDaAFRCAYAAl4AEIiAeIyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxy-2-phenyl-propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-2-phenylpropanoic acid

>  <PUBCHEM_IUPAC_NAME>
3-hydroxy-2-phenylpropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-hydroxy-2-phenyl-propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-2-phenyl-propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)

>  <PUBCHEM_NIST_INCHIKEY>
JACRWUWPXAESPB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.8

>  <PUBCHEM_EXACT_MASS>
166.062994

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H10O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
166.1739

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(CO)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(CO)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.062994

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
4  5  3
5  7  8
5  8  8
7  10  8
8  11  8

$$$$
10729
  Marvin  02260917012D          

 13 14  0  0  0  0            999 V2000
    3.5219    1.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4343   -0.9874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.9675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9739   -0.9961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9739    0.7111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -0.9675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -0.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214    0.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10729

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
392

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjsAAAAAAAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAACAAAAAHgAQAAAACAjBgAQBAALAAACoABVxdACAAAEAAAABAACAAECAQAAAAAAAAAAIEQIAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-1,8-dihydropteridine-4,7-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-1,8-dihydropteridine-4,7-dione

>  <PUBCHEM_IUPAC_NAME>
2-amino-1,8-dihydropteridine-4,7-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-1,8-dihydropteridine-4,7-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-1,8-dihydropteridine-4,7-quinone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)

>  <PUBCHEM_NIST_INCHIKEY>
GLKCOBIIZKYKFN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.1

>  <PUBCHEM_EXACT_MASS>
179.044324

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H5N5O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
179.1362

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(NC1=O)NC(=NC2=O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(NC1=O)NC(=NC2=O)N

>  <PUBCHEM_CACTVS_TPSA>
109

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
179.044324

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
18

>  <PUBCHEM_BONDANNOTATIONS>
12  13  8
3  10  8
3  8  8
4  12  8
4  8  8
5  13  8
5  9  8
6  10  8
6  11  8
8  9  8
9  11  8

$$$$
10742
  Marvin  02260917012D          

 14 14  0  0  0  0            999 V2000
    5.2224    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10742

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
191

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACCAAkIAAAiAEGiMgNJzKGNRqAcSMlwBULuYfK7DzOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-3,5-dimethoxy-benzoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-3,5-dimethoxybenzoic acid

>  <PUBCHEM_IUPAC_NAME>
4-hydroxy-3,5-dimethoxybenzoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-hydroxy-3,5-dimethoxy-benzoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-3,5-dimethoxy-benzoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)

>  <PUBCHEM_NIST_INCHIKEY>
JMSVCTWVEWCHDZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1

>  <PUBCHEM_EXACT_MASS>
198.052823

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H10O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
198.1727

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1O)OC)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1O)OC)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
76

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.052823

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
6  10  8
6  9  8
7  11  8
7  9  8
8  10  8
8  11  8

$$$$
10758
  Marvin  02260917012D          

 10 10  0  0  1  0            999 V2000
    3.7934    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 10  3  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10758

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
141

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAACAAADBShmAIwAIAAAgCQBiBCAAACAAAgAAAIiAAACIgItiKAERCAcAAkwAEImA+AwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-2-phenyl-acetonitrile

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-2-phenylacetonitrile

>  <PUBCHEM_IUPAC_NAME>
2-hydroxy-2-phenylacetonitrile

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxy-2-phenyl-ethanenitrile

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-2-phenyl-acetonitrile

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H

>  <PUBCHEM_NIST_INCHIKEY>
NNICRUQPODTGRU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1

>  <PUBCHEM_EXACT_MASS>
133.052764

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H7NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
133.14728

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(C#N)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(C#N)O

>  <PUBCHEM_CACTVS_TPSA>
44

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
133.052764

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
4  3  3
3  5  8
3  6  8
5  7  8
6  8  8
7  9  8
8  9  8

$$$$
10787
  Marvin  02260917012D          

  9  9  0  0  0  0            999 V2000
    3.5220    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10787

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
94.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAACASAkAAwBoAAAgCAACBCAAACAAAgIAAIiAAGiIgJJyKCERKAcAElwBUJmAfAYAQAAQAACAAAQAACAAAQAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
benzene-1,2,4-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
benzene-1,2,4-triol

>  <PUBCHEM_IUPAC_NAME>
benzene-1,2,4-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
benzene-1,2,4-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzene-1,2,4-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H

>  <PUBCHEM_NIST_INCHIKEY>
GGNQRNBDZQJCCN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.5

>  <PUBCHEM_EXACT_MASS>
126.031694

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H6O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
126.11004

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1O)O)O

>  <PUBCHEM_CACTVS_TPSA>
60.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
126.031694

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
16

>  <PUBCHEM_BONDANNOTATIONS>
4  5  8
4  7  8
5  8  8
6  7  8
6  9  8
8  9  8

$$$$
10820
  Marvin  02260917012D          

 12 12  0  0  0  0            999 V2000
    3.0790    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10820

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
155

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAyCIAAAgCIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYeIyPCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-isopropylbenzoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
4-isopropylbenzoic acid

>  <PUBCHEM_IUPAC_NAME>
4-propan-2-ylbenzoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-propan-2-ylbenzoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-isopropylbenzoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)

>  <PUBCHEM_NIST_INCHIKEY>
CKMXAIVXVKGGFM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.4

>  <PUBCHEM_EXACT_MASS>
164.08373

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H12O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
164.20108

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC=C(C=C1)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC=C(C=C1)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
164.08373

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
4  7  8
4  8  8
7  9  8
8  10  8
9  11  8

$$$$
10918
  Marvin  02260917012D          

 11 10  0  0  1  0            999 V2000
    4.2365   -0.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.1832    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9509    0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.1832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799   -0.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780    0.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530   -0.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  1   4   1
M  END
>  <PUBCHEM_COMPOUND_CID>
10918

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
139

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACAAACBThgAYCCAMAAgAIAACQCAAAAAAAAAAAAAEIAAACEBQAgAAEQAAFIAAQAAAkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R)-2,4-dihydroxy-4-oxo-butyl]-trimethyl-ammonium

>  <PUBCHEM_IUPAC_CAS_NAME>
[(2R)-2,4-dihydroxy-4-oxobutyl]-trimethylammonium

>  <PUBCHEM_IUPAC_NAME>
[(2R)-2,4-dihydroxy-4-oxobutyl]-trimethylazanium

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R)-2,4-dihydroxy-4-oxo-butyl]-trimethyl-azanium

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R)-2,4-dihydroxy-4-keto-butyl]-trimethyl-ammonium

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
PHIQHXFUZVPYII-ZCFIWIBFSA-O

>  <PUBCHEM_XLOGP3_AA>
-0.8

>  <PUBCHEM_EXACT_MASS>
162.113018

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H16NO3+

>  <PUBCHEM_MOLECULAR_WEIGHT>
162.20684

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+](C)(C)CC(CC(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+](C)(C)C[C@@H](CC(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
162.113018

>  <PUBCHEM_TOTAL_CHARGE>
1

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
6  1  6

$$$$
10935
  Marvin  02260917012D          

  7  7  0  0  0  0            999 V2000
    4.5544   -0.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -0.3790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697    0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348    0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897    0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10935

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
132

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBiMAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHgAQAAAACACBgAAAAALAAACIACFSEACAAAAAAAAICAAAAEAAAAAAAAAAAAAAFCCAAYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
pyrrole-2,5-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
pyrrole-2,5-dione

>  <PUBCHEM_IUPAC_NAME>
pyrrole-2,5-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pyrrole-2,5-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
maleimide

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7)

>  <PUBCHEM_NIST_INCHIKEY>
PEEHTFAAVSWFBL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.3

>  <PUBCHEM_EXACT_MASS>
97.016378

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H3NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
97.07212

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=O)NC1=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=O)NC1=O

>  <PUBCHEM_CACTVS_TPSA>
46.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
97.016378

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

$$$$
11005
  Marvin  02260917012D          

 16 15  0  0  0  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11005

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
155

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
tetradecanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
tetradecanoic acid

>  <PUBCHEM_IUPAC_NAME>
tetradecanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tetradecanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
myristic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)

>  <PUBCHEM_NIST_INCHIKEY>
TUNFSRHWOTWDNC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
5.3

>  <PUBCHEM_EXACT_MASS>
228.20893

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H28O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
228.37092

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.20893

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
11006
  Marvin  02260917012D          

 16 15  0  0  0  0            999 V2000
    6.6515   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11006

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
92.6

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
hexadecane

>  <PUBCHEM_IUPAC_CAS_NAME>
hexadecane

>  <PUBCHEM_IUPAC_NAME>
hexadecane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexadecane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hexadecane

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
DCAYPVUWAIABOU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
8.3

>  <PUBCHEM_EXACT_MASS>
226.266051

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H34

>  <PUBCHEM_MOLECULAR_WEIGHT>
226.44116

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
226.266051

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
11082
  Marvin  02260917012D          

 14 15  0  0  1  0            999 V2000
    4.3430    1.1961    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444   -0.4718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459   -1.5365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4049   -1.0949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583    0.1162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    1.5291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583    0.9412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8279    0.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3430   -0.1388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7266    0.9446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7266    0.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4954    1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4954    0.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979   -0.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  7  5  1  1  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
 10  6  1  1  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  6  0  0  0
 10 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11082

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
318

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAABYAWAAAAAAAAAABYAAAAAAAAAAHgQQCAAADCjFwASCCANAAggIAAGQGAAAAABAABAAAIGIAAACQBggACAUQAAEFgCwAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

>  <PUBCHEM_IUPAC_NAME>
(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,5R,6R)-6-azanyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,5R,6R)-6-amino-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
NGHVIOIJCVXTGV-ALEPSDHESA-N

>  <PUBCHEM_XLOGP3>
-2.1

>  <PUBCHEM_EXACT_MASS>
216.056863

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H12N2O3S

>  <PUBCHEM_MOLECULAR_WEIGHT>
216.25748

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(N2C(S1)C(C2=O)N)C(=O)O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)C

>  <PUBCHEM_CACTVS_TPSA>
83.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
216.056863

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  6  5
7  15  6
9  14  6

$$$$
11187
  Marvin  02260917012D          

  8  7  0  0  0  0            999 V2000
    2.0930   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  3  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11187

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
138

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACACBgAAACABAAgCIACHSGACAAAAAAAAICAAAAEAABAAAAAAAEAAAEAAAEYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-amino-4-oxo-but-2-enoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
4-amino-4-oxo-2-butenoic acid

>  <PUBCHEM_IUPAC_NAME>
4-amino-4-oxobut-2-enoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanyl-4-oxo-but-2-enoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amino-4-keto-but-2-enoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)

>  <PUBCHEM_NIST_INCHIKEY>
FSQQTNAZHBEJLS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-1

>  <PUBCHEM_EXACT_MASS>
115.026943

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H5NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
115.0874

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(=CC(=O)O)C(=O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(=CC(=O)O)C(=O)N

>  <PUBCHEM_CACTVS_TPSA>
80.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
115.026943

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
5  6  1

$$$$
11197
  Marvin  02260917012D          

 26 25  0  0  0  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2393    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9538    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6682    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3827    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0973    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8117    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5262    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2407    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 26  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11197

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
275

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
tetracosanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
tetracosanoic acid

>  <PUBCHEM_IUPAC_NAME>
tetracosanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tetracosanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
lignoceric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)

>  <PUBCHEM_NIST_INCHIKEY>
QZZGJDVWLFXDLK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
10.7

>  <PUBCHEM_EXACT_MASS>
368.365431

>  <PUBCHEM_MOLECULAR_FORMULA>
C24H48O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
368.63672

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.365431

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
26

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
11266
  Marvin  02260917012D          

  7  6  0  0  1  0            999 V2000
    2.0930    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11266

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
69.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBAAAAAAQAAEAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxybutanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxybutanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-hydroxybutanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxybutanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxybutyric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)

>  <PUBCHEM_NIST_INCHIKEY>
AFENDNXGAFYKQO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.1

>  <PUBCHEM_EXACT_MASS>
104.047344

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H8O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
104.10452

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
104.047344

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  10  3

$$$$
11321
  Marvin  02260917012D          

 14 15  0  0  0  0            999 V2000
    4.1159   -1.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -0.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650    1.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.3569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    1.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    1.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11321

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
311

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHgAAAAAADAyBmAAywIMAAACIAqVSUACCAAAlAgAIiAGAZMgIIDrAlbGEIYhghCDIyccciICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-acetylindoline-2,3-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
1-acetylindoline-2,3-dione

>  <PUBCHEM_IUPAC_NAME>
1-acetylindole-2,3-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-ethanoylindole-2,3-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-acetylisatin

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H7NO3/c1-6(12)11-8-5-3-2-4-7(8)9(13)10(11)14/h2-5H,1H3

>  <PUBCHEM_NIST_INCHIKEY>
LPGDEHBASRKTDG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.4

>  <PUBCHEM_EXACT_MASS>
189.042593

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H7NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
189.16748

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N1C2=CC=CC=C2C(=O)C1=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N1C2=CC=CC=C2C(=O)C1=O

>  <PUBCHEM_CACTVS_TPSA>
54.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
189.042593

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  13  8
12  13  8
5  6  8
5  9  8
6  10  8
9  12  8

$$$$
11333
  Marvin  02260917012D          

 23 24  0  0  1  0            999 V2000
    5.6655   -0.5564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530    1.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.5564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1175    0.4986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8626    1.7931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    1.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634    2.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.9689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3329    0.7536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9980    0.7536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0780    1.5382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -0.9689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509   -1.7939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -2.2064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -1.7939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.9689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2134    0.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780    2.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
 16  1  1  1  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
 13  4  1  1  0  0  0
 15  5  1  1  0  0  0
 17  6  1  6  0  0  0
 18  7  1  1  0  0  0
 19  8  1  1  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 21  1  1  0  0  0
 15 22  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  1  1  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11333

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
395

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
8

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAASAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R)-4,5-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R)-4,5-dihydroxy-2,5-bis(hydroxymethyl)-3-tetrahydrofuranyl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_NAME>
(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R)-4,5-dihydroxy-2,5-dimethylol-tetrahydrofuran-3-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
JCQLYHFGKNRPGE-FCVZTGTOSA-N

>  <PUBCHEM_XLOGP3>
-4.3

>  <PUBCHEM_EXACT_MASS>
342.116212

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O11

>  <PUBCHEM_MOLECULAR_WEIGHT>
342.29648

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
190

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.116212

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
12  1  6
16  1  5
14  21  5
20  23  5
13  4  5
15  5  5
17  6  6
18  7  5
19  8  5

$$$$
11349
  Marvin  02260917012D          

 18 20  0  0  0  0            999 V2000
    4.5079    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599   -1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    0.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073   -0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    0.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11349

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
366

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAAwBoAABgCIAqBSAAICCAAkIAAIiAFGCMgMJjaENRqCeWCk4BEIqYfIyKCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxy-2-phenyl-chromen-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-2-phenyl-1-benzopyran-4-one

>  <PUBCHEM_IUPAC_NAME>
3-hydroxy-2-phenylchromen-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-hydroxy-2-phenyl-chromen-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-2-phenyl-chromone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H

>  <PUBCHEM_NIST_INCHIKEY>
HVQAJTFOCKOKIN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.4

>  <PUBCHEM_EXACT_MASS>
238.062994

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H10O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
238.2381

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.062994

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
1  5  8
1  6  8
10  14  8
11  15  8
12  16  8
13  17  8
14  15  8
16  18  8
17  18  8
4  10  8
4  6  8
4  9  8
5  8  8
6  11  8
7  12  8
7  13  8
8  9  8

$$$$
11476
  Marvin  02260917012D          

  9  9  0  0  0  0            999 V2000
    3.7935    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11476

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
80.6

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACgmAIyAIAAAgCAAiBCAAACAAAgAAAIiAAACIgINiKAERCAcAAkwAEImAeAwGAOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3-methylphenyl)methanol

>  <PUBCHEM_IUPAC_CAS_NAME>
(3-methylphenyl)methanol

>  <PUBCHEM_IUPAC_NAME>
(3-methylphenyl)methanol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3-methylphenyl)methanol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-methylphenyl)methanol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3

>  <PUBCHEM_NIST_INCHIKEY>
JJCKHVUTVOPLBV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.6

>  <PUBCHEM_EXACT_MASS>
122.073165

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H10O

>  <PUBCHEM_MOLECULAR_WEIGHT>
122.1644

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC=C1)CO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC=C1)CO

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
122.073165

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
2  4  8
2  5  8
3  4  8
3  6  8
5  8  8
6  8  8

$$$$
11505
  Marvin  02260917012D          

  9  9  0  0  0  0            999 V2000
    3.0790    1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11505

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
72.6

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACgmAIyAIAAAgCAAiBCAAACAAAgAAAIiAAACIgINiKAERCAcAAkwAEImAeAwDAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-methylphenyl)methanol

>  <PUBCHEM_IUPAC_CAS_NAME>
(4-methylphenyl)methanol

>  <PUBCHEM_IUPAC_NAME>
(4-methylphenyl)methanol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-methylphenyl)methanol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-methylphenyl)methanol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3

>  <PUBCHEM_NIST_INCHIKEY>
KMTDMTZBNYGUNX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.6

>  <PUBCHEM_EXACT_MASS>
122.073165

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H10O

>  <PUBCHEM_MOLECULAR_WEIGHT>
122.1644

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)CO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)CO

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
122.073165

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
2  4  8
2  5  8
3  6  8
3  7  8
4  6  8
5  7  8

$$$$
11527
  Marvin  02260917012D          

  9  8  0  0  1  0            999 V2000
    2.0930    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11527

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
52.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
octan-3-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
3-octanol

>  <PUBCHEM_IUPAC_NAME>
octan-3-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
octan-3-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
octan-3-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
NMRPBPVERJPACX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.8

>  <PUBCHEM_EXACT_MASS>
130.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
130.22792

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(CC)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(CC)O

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
130.135765

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
4  1  3

$$$$
11636
  Marvin  02260917012D          

 27 26  0  0  0  0            999 V2000
   10.9383    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5108   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2253    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9398   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6542    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3688   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0832    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7977   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5122    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2267   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11636

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
208

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
24

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
heptacosane

>  <PUBCHEM_IUPAC_CAS_NAME>
heptacosane

>  <PUBCHEM_IUPAC_NAME>
heptacosane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
heptacosane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
heptacosane

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C27H56/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
BJQWYEJQWHSSCJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
14.2

>  <PUBCHEM_EXACT_MASS>
380.438202

>  <PUBCHEM_MOLECULAR_FORMULA>
C27H56

>  <PUBCHEM_MOLECULAR_WEIGHT>
380.73354

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCC

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.438202

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
27

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
11701
  Marvin  02260917012D          

 10  9  0  0  0  0            999 V2000
    5.6655   -0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240    0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11701

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
159

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADgCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABAAAAAAQAAEAAAAAABDAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2-dimethylbutanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2,2-dimethylbutanedioic acid

>  <PUBCHEM_IUPAC_NAME>
2,2-dimethylbutanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2-dimethylbutanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-dimethylsuccinic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H10O4/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
GOHPTLYPQCTZSE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.2

>  <PUBCHEM_EXACT_MASS>
146.057909

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H10O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
146.1412

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(CC(=O)O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(CC(=O)O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
74.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
146.057909

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
11847
  Marvin  02260917012D          

  9  9  0  0  0  0            999 V2000
    4.5079    0.2846    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2846    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11847

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
87.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgIAAAGAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgBACAABqASAkAAwBoAAAgCAACBCAAACAAAgIAQIiAAECKgIJiKCERKAcAAkwBEImheAQAAAAAAAAAAgBAAAAAAAAEAIAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6-dibromophenol

>  <PUBCHEM_IUPAC_CAS_NAME>
2,6-dibromophenol

>  <PUBCHEM_IUPAC_NAME>
2,6-dibromophenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6-dibromophenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6-dibromophenol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H

>  <PUBCHEM_NIST_INCHIKEY>
SSIZLKDLDKIHEV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.4

>  <PUBCHEM_EXACT_MASS>
251.860843

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H4Br2O

>  <PUBCHEM_MOLECULAR_WEIGHT>
251.90336

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C(=C1)Br)O)Br

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C(=C1)Br)O)Br

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
249.86289

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
4  5  8
4  6  8
5  7  8
6  8  8
7  9  8
8  9  8

$$$$
11848
  Marvin  02260917012D          

 10  9  0  0  1  0            999 V2000
    2.0930   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11848

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
134

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABAAAAAAQAAEAAAAAABDAAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-dimethylbutanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2,3-dimethylbutanedioic acid

>  <PUBCHEM_IUPAC_NAME>
2,3-dimethylbutanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-dimethylbutanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3-dimethylsuccinic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
KLZYRCVPDWTZLH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.4

>  <PUBCHEM_EXACT_MASS>
146.057909

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H10O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
146.1412

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(C)C(=O)O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(C)C(=O)O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
74.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
146.057909

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  11  3
6  12  3

$$$$
11915
  Marvin  02260917012D          

 11 11  0  0  0  0            999 V2000
    1.6500    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11915

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
168

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwCIAAAgCIAqDSCAICAAAkAAAIiAFAAMgIIDKAFRCAYQAkwAEIiYeIyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-oxo-2-phenyl-acetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-oxo-2-phenylacetic acid

>  <PUBCHEM_IUPAC_NAME>
2-oxo-2-phenylacetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-oxo-2-phenyl-ethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-keto-2-phenyl-acetic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)

>  <PUBCHEM_NIST_INCHIKEY>
FAQJJMHZNSSFSM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.3

>  <PUBCHEM_EXACT_MASS>
150.031694

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H6O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
150.13144

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(=O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(=O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
54.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
150.031694

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
4  5  8
4  6  8
5  7  8
6  8  8
7  10  8
8  10  8

$$$$
11970
  Marvin  02260917012D          

 11 11  0  0  0  0            999 V2000
    2.0930   -0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11970

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
144

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwDoAAAgCIAiDSCAACAAAgIAAIiAEGCIgIJjKCFRKAcAAkwBEImAfKyKCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-hydroxyphenyl)acetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(2-hydroxyphenyl)acetic acid

>  <PUBCHEM_IUPAC_NAME>
2-(2-hydroxyphenyl)acetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-hydroxyphenyl)ethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-hydroxyphenyl)acetic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)

>  <PUBCHEM_NIST_INCHIKEY>
CCVYRRGZDBSHFU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.9

>  <PUBCHEM_EXACT_MASS>
152.047344

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H8O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.14732

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)CC(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)CC(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.047344

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
4  6  8
4  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$
11983
  Marvin  02260917012D          

 10 11  0  0  0  0            999 V2000
    5.1662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11983

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
135

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAAAGABAAAAGgAAAAAADASAmAAwAIAAAACIAqBSAAACAAAgAAAIiAEAAIgIIDKAFRCAIAAggAAIiAcIiICOgAAAAAAQAAAAAAAAACAAAAAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
indan-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2-indanone

>  <PUBCHEM_IUPAC_NAME>
1,3-dihydroinden-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-dihydroinden-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
indan-2-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2

>  <PUBCHEM_NIST_INCHIKEY>
UMJJFEIKYGFCAT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.3

>  <PUBCHEM_EXACT_MASS>
132.057515

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H8O

>  <PUBCHEM_MOLECULAR_WEIGHT>
132.15922

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(=O)CC2=CC=CC=C21

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(=O)CC2=CC=CC=C21

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
132.057515

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
2  3  8
2  7  8
3  8  8
7  9  8
8  10  8
9  10  8

$$$$
12005
  Marvin  02260917012D          

  9  9  0  0  0  0            999 V2000
    1.6500    0.6971    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.7779    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12005

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
97.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgIAAAGAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgBACAABqASAkAAwBoAAAgCAACBCAAACAAAgIAQIiAAGCKgIJiKCERKAcAAkwBEImheAQAAAABAAAAAgBAAAIAAAAEAIAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4-dibromophenol

>  <PUBCHEM_IUPAC_CAS_NAME>
2,4-dibromophenol

>  <PUBCHEM_IUPAC_NAME>
2,4-dibromophenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4-dibromophenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-dibromophenol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H4Br2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H

>  <PUBCHEM_NIST_INCHIKEY>
FAXWFCTVSHEODL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.2

>  <PUBCHEM_EXACT_MASS>
251.860843

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H4Br2O

>  <PUBCHEM_MOLECULAR_WEIGHT>
251.90336

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1Br)Br)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1Br)Br)O

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
249.86289

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
4  5  8
4  6  8
5  7  8
6  8  8
7  9  8
8  9  8

$$$$
12035
  Marvin  02260917012D          

 10  9  0  0  1  0            999 V2000
    2.8075   -0.9818    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  6  5  1  1  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12035

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
148

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCALAAgQIAAGQGAAAAAAAAAAAAIGIAAACAAAAACAAQAAAFgCQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-acetamido-3-sulfanyl-propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-acetamido-3-mercaptopropanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2R)-2-acetamido-3-sulfanylpropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-acetamido-3-sulfanyl-propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-acetamido-3-mercapto-propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
PWKSKIMOESPYIA-BYPYZUCNSA-N

>  <PUBCHEM_XLOGP3>
0.4

>  <PUBCHEM_EXACT_MASS>
163.030314

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H9NO3S

>  <PUBCHEM_MOLECULAR_WEIGHT>
163.19486

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC(CS)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N[C@@H](CS)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
66.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
163.030314

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
6  5  5

$$$$
12046
  Marvin  02260917012D          

 10  9  0  0  1  0            999 V2000
    6.3799   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12046

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
141

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAACIJgAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methylpentanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methylpentanedioic acid

>  <PUBCHEM_IUPAC_NAME>
2-methylpentanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methylpentanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylglutaric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
AQYCMVICBNBXNA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.1

>  <PUBCHEM_EXACT_MASS>
146.057909

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H10O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
146.1412

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC(=O)O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCC(=O)O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
74.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
146.057909

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  11  3

$$$$
12122
  Marvin  02260917012D          

 11 11  0  0  0  0            999 V2000
    1.6500   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12122

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
144

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwDoAAAgCIAiDSCAACAAAgIAAIiAEGCIgIJjKCFRKAcAAkwBEImAeI7LTOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-hydroxyphenyl)acetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(3-hydroxyphenyl)acetic acid

>  <PUBCHEM_IUPAC_NAME>
2-(3-hydroxyphenyl)acetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-hydroxyphenyl)ethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-hydroxyphenyl)acetic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)

>  <PUBCHEM_NIST_INCHIKEY>
FVMDYYGIDFPZAX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.9

>  <PUBCHEM_EXACT_MASS>
152.047344

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H8O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.14732

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)O)CC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)O)CC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.047344

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
12

>  <PUBCHEM_BONDANNOTATIONS>
4  6  8
4  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$
12284
  Marvin  02260917012D          

 10  9  0  0  0  0            999 V2000
    6.3799    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12284

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
125

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAACIJgAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methylpentanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-methylpentanedioic acid

>  <PUBCHEM_IUPAC_NAME>
3-methylpentanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methylpentanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methylglutaric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
XJMMNTGIMDZPMU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.1

>  <PUBCHEM_EXACT_MASS>
146.057909

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H10O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
146.1412

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC(=O)O)CC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC(=O)O)CC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
74.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
146.057909

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
12290
  Marvin  02260917012D          

  7  7  0  0  0  0            999 V2000
    2.3644    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12290

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
121

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQAAAACATBgAQAAALAAACIAKBWQAAAAAAgAgAIAIAIAEgAAAAAAAAAAAAAAAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1H-pyridin-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
1H-pyridin-4-one

>  <PUBCHEM_IUPAC_NAME>
1H-pyridin-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1H-pyridin-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-pyridone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)

>  <PUBCHEM_NIST_INCHIKEY>
GCNTZFIIOFTKIY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-1.3

>  <PUBCHEM_EXACT_MASS>
95.037114

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H5NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
95.0993

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CNC=CC1=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CNC=CC1=O

>  <PUBCHEM_CACTVS_TPSA>
29.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
95.037114

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
2  6  8
2  7  8
3  4  8
3  5  8
4  6  8
5  7  8

$$$$
12364
  Marvin  02260917012D          

 10  9  0  0  0  0            999 V2000
    6.3799   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12364

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
118

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAACACBgAAAAABAAAAIAAEQEAAAAAAAAAAAAAEAAAAAABIAgAAAAAAAEAAAAAEYCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
hexanediamide

>  <PUBCHEM_IUPAC_CAS_NAME>
hexanediamide

>  <PUBCHEM_IUPAC_NAME>
hexanediamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexanediamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
adipamide

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H12N2O2/c7-5(9)3-1-2-4-6(8)10/h1-4H2,(H2,7,9)(H2,8,10)

>  <PUBCHEM_NIST_INCHIKEY>
GVNWZKBFMFUVNX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-1.2

>  <PUBCHEM_EXACT_MASS>
144.089878

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12N2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
144.17168

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CCC(=O)N)CC(=O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CCC(=O)N)CC(=O)N

>  <PUBCHEM_CACTVS_TPSA>
86.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
144.089878

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

$$$$
12395
  Marvin  02260917012D          

 16 15  0  0  0  0            999 V2000
    6.6515   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12395

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
126

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAACAACBCAAAAAAAgAAAIAAAAAAgAAAIAAQAAAAAAgAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
hexadec-1-ene

>  <PUBCHEM_IUPAC_CAS_NAME>
1-hexadecene

>  <PUBCHEM_IUPAC_NAME>
hexadec-1-ene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexadec-1-ene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hexadec-1-ene

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C16H32/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3H,1,4-16H2,2H3

>  <PUBCHEM_NIST_INCHIKEY>
GQEZCXVZFLOKMC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
8.9

>  <PUBCHEM_EXACT_MASS>
224.250401

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H32

>  <PUBCHEM_MOLECULAR_WEIGHT>
224.42528

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCC=C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCC=C

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
224.250401

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
12400
  Marvin  02260917012D          

 33 32  0  0  0  0            999 V2000
    2.3645    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5108    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2253    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9398    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6542    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3688    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0832    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7977    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5122    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2267    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9412    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6557    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3701    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0847    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7991    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2 32  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12400

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
366

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
29

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl triacontanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
triacontanoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME>
methyl triacontanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl triacontanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
melissic acid methyl ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C31H62O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33-2/h3-30H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
BIRUBGLRQLAEFF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
15.5

>  <PUBCHEM_EXACT_MASS>
466.474981

>  <PUBCHEM_MOLECULAR_FORMULA>
C31H62O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
466.82278

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.474981

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
33

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
12409
  Marvin  02260917012D          

 29 28  0  0  0  0            999 V2000
   11.6529    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5108    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2253   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9398    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6542   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3688    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0832   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7977    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5122   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2267    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9412   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6557    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12409

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
231

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
26

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
nonacosane

>  <PUBCHEM_IUPAC_CAS_NAME>
nonacosane

>  <PUBCHEM_IUPAC_NAME>
nonacosane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
nonacosane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
nonacosane

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C29H60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
IGGUPRCHHJZPBS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
15.3

>  <PUBCHEM_EXACT_MASS>
408.469502

>  <PUBCHEM_MOLECULAR_FORMULA>
C29H60

>  <PUBCHEM_MOLECULAR_WEIGHT>
408.7867

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.469502

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
29

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
12473
  Marvin  02260917012D          

  8  8  0  0  0  0            999 V2000
    4.3828    0.4358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413   -0.9233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -0.3463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850    0.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301    0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    0.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697   -0.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12473

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
103

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQCAAACAjBlgQ8iJLJkgCoATT3TASCgCA3AiAI2aG4bNgKJvLAlbGEUQhk0AHY2YaYEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1H-pyrrole-2-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
1H-pyrrole-2-carboxylic acid

>  <PUBCHEM_IUPAC_NAME>
1H-pyrrole-2-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1H-pyrrole-2-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1H-pyrrole-2-carboxylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)

>  <PUBCHEM_NIST_INCHIKEY>
WRHZVMBBRYBTKZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.8

>  <PUBCHEM_EXACT_MASS>
111.032028

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H5NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
111.0987

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CNC(=C1)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CNC(=C1)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
53.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
111.032028

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  6  8
4  5  8
5  7  8
6  7  8

$$$$
12511
  Marvin  02260917012D          

  8  8  0  0  0  0            999 V2000
    2.3644   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12511

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
98.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAACASAgAAAAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEJCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
cyclohexane-1,4-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
cyclohexane-1,4-dione

>  <PUBCHEM_IUPAC_NAME>
cyclohexane-1,4-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cyclohexane-1,4-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclohexane-1,4-quinone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2

>  <PUBCHEM_NIST_INCHIKEY>
DCZFGQYXRKMVFG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.6

>  <PUBCHEM_EXACT_MASS>
112.05243

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H8O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
112.12652

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(=O)CCC1=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(=O)CCC1=O

>  <PUBCHEM_CACTVS_TPSA>
34.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
112.05243

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
4

$$$$
12592
  Marvin  02260917012D          

 24 23  0  0  0  0            999 V2000
    9.5094   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5108    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2253   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9398    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6542   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3688    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0832   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12592

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
174

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
tetracosane

>  <PUBCHEM_IUPAC_CAS_NAME>
tetracosane

>  <PUBCHEM_IUPAC_NAME>
tetracosane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tetracosane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tetracosane

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C24H50/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
POOSGDOYLQNASK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
12.6

>  <PUBCHEM_EXACT_MASS>
338.391252

>  <PUBCHEM_MOLECULAR_FORMULA>
C24H50

>  <PUBCHEM_MOLECULAR_WEIGHT>
338.6538

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.391252

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
12647
  Marvin  02260917012D          

  8  7  0  0  1  0            999 V2000
    2.0930   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.9529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.5404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12647

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
83.4

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjhgAYACABAAgAIAACQCAAAAAAAAAAAAIGAAAACEBAAAAAAQAAGEAAAAABCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-4-hydroxy-butanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-4-hydroxybutanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-4-hydroxybutanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-4-hydroxy-butanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-4-hydroxy-butyric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
UKAUYVFTDYCKQA-VKHMYHEASA-N

>  <PUBCHEM_XLOGP3>
-4.4

>  <PUBCHEM_EXACT_MASS>
119.058243

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H9NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
119.11916

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CO)C(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CO)[C@@H](C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
83.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
119.058243

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  4  6

$$$$
12663
  Marvin  02260917012D          

  9  9  0  0  0  0            999 V2000
    3.5220   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12663

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
200

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAACASAgAACCAAABgCIAKBSAAAACAAgIAAACAAAAEgQAAAAAQAAAAAAAAAMAQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-6-methyl-pyran-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-6-methyl-4-pyranone

>  <PUBCHEM_IUPAC_NAME>
2-hydroxy-6-methylpyran-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxy-6-methyl-pyran-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-6-methyl-pyran-4-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,8H,1H3

>  <PUBCHEM_NIST_INCHIKEY>
OOKCZXGEYPSNIM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.4

>  <PUBCHEM_EXACT_MASS>
126.031694

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H6O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
126.11004

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)C=C(O1)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=O)C=C(O1)O

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
126.031694

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
8

>  <PUBCHEM_BONDANNOTATIONS>
1  4  8
1  9  8
4  5  8
5  6  8
6  8  8
8  9  8

$$$$
12665
  Marvin  02260917012D          

  7  7  0  0  0  0            999 V2000
    1.6500   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12665

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
80.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiIAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAQAAAACADBgAQAAALAAAAIAAEQEAAAAAAAAAAAAIEIAAAAABIAgAAEAAAAFgCAAAAYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
piperidin-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2-piperidinone

>  <PUBCHEM_IUPAC_NAME>
piperidin-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
piperidin-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-piperidone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7)

>  <PUBCHEM_NIST_INCHIKEY>
XUWHAWMETYGRKB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.5

>  <PUBCHEM_EXACT_MASS>
99.068414

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H9NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
99.13106

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCNC(=O)C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCNC(=O)C1

>  <PUBCHEM_CACTVS_TPSA>
29.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
99.068414

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

$$$$
12793
  Marvin  02260917012D          

 11 11  0  0  0  0            999 V2000
    3.0790    0.9818    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    1.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4915    0.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12793

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
158

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAIAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACCAACASAkAAwBoAAARCAQCBCAIACAAAgIAAIiAAGCIgIJiKAERKAMAAkwBEIiAeAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
phenyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
phenyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
phenyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
phenyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
phenyl dihydrogen phosphate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)

>  <PUBCHEM_NIST_INCHIKEY>
CMPQUABWPXYYSH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.3

>  <PUBCHEM_EXACT_MASS>
174.008195

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H7O4P

>  <PUBCHEM_MOLECULAR_WEIGHT>
174.091141

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)OP(=O)(O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)OP(=O)(O)O

>  <PUBCHEM_CACTVS_TPSA>
66.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
174.008195

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
6  7  8
6  8  8
7  9  8
8  10  8
9  11  8

$$$$
13006
  Marvin  02260917012D          

  8  8  0  0  0  0            999 V2000
    1.6500    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13006

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
111

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAACASAgAAAAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
cyclohexane-1,2-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
cyclohexane-1,2-dione

>  <PUBCHEM_IUPAC_NAME>
cyclohexane-1,2-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cyclohexane-1,2-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclohexane-1,2-quinone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2

>  <PUBCHEM_NIST_INCHIKEY>
OILAIQUEIWYQPH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.1

>  <PUBCHEM_EXACT_MASS>
112.05243

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H8O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
112.12652

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(=O)C(=O)C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(=O)C(=O)C1

>  <PUBCHEM_CACTVS_TPSA>
34.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
112.05243

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
10

$$$$
13017
  Marvin  02260917012D          

  9  9  0  0  0  0            999 V2000
    3.0791    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13017

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
86.9

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAHgAQAAAACCjBAAYAAALAAAAIAAAAkAAAAAAAAAAAAIAIAAAAAAIAgAAEAAAAFgAAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
N-cyclohexylformamide

>  <PUBCHEM_IUPAC_CAS_NAME>
N-cyclohexylformamide

>  <PUBCHEM_IUPAC_NAME>
N-cyclohexylformamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-cyclohexylmethanamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-cyclohexylformamide

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)

>  <PUBCHEM_NIST_INCHIKEY>
SWGXDLRCJNEEGZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.4

>  <PUBCHEM_EXACT_MASS>
127.099714

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H13NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
127.18422

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)NC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)NC=O

>  <PUBCHEM_CACTVS_TPSA>
29.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
127.099714

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

$$$$
13130
  Marvin  02260917012D          

  6  5  0  0  0  0            999 V2000
    3.4659   -0.2735    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480    0.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -0.7827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567    0.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9752   -1.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300   -0.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13130

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
71.6

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYAAOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEgAACCAAAAAAAAICAAAAARAAQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
methyl dihydrogen phosphate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)

>  <PUBCHEM_NIST_INCHIKEY>
CAAULPUQFIIOTL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.6

>  <PUBCHEM_EXACT_MASS>
111.992545

>  <PUBCHEM_MOLECULAR_FORMULA>
CH5O4P

>  <PUBCHEM_MOLECULAR_WEIGHT>
112.021761

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COP(=O)(O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COP(=O)(O)O

>  <PUBCHEM_CACTVS_TPSA>
66.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
111.992545

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
13538
  Marvin  02260917012D          

  8  7  0  0  1  0            999 V2000
    4.5080    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13538

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
134

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAYBACQCAAAAAAAAAAAAIGAAAACgBAAAAAAQAAEEAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-cyano-propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-cyanopropanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-amino-3-cyanopropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-cyano-propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-cyano-propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)

>  <PUBCHEM_NIST_INCHIKEY>
BXRLWGXPSRYJDZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-3.7

>  <PUBCHEM_EXACT_MASS>
114.042927

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H6N2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
114.10264

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C#N)C(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C#N)C(C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
87.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
114.042927

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  3  3

$$$$
13584
  Marvin  02260917012D          

 25 24  0  0  0  0            999 V2000
    2.3645    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5108    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2253    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9398    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6542    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3688    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0832    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 24  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13584

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
263

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl docosanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
docosanoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME>
methyl docosanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl docosanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
behenic acid methyl ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C23H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h3-22H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
QSQLTHHMFHEFIY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
11.2

>  <PUBCHEM_EXACT_MASS>
354.349781

>  <PUBCHEM_MOLECULAR_FORMULA>
C23H46O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
354.61014

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.349781

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
13601
  Marvin  02260917012D          

  8  8  0  0  1  0            999 V2000
    3.5220    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13601

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
62.9

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAAAQAAEAAABAAGAQAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
cyclohexane-1,2-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
cyclohexane-1,2-diol

>  <PUBCHEM_IUPAC_NAME>
cyclohexane-1,2-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cyclohexane-1,2-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclohexane-1,2-diol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2

>  <PUBCHEM_NIST_INCHIKEY>
PFURGBBHAOXLIO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.2

>  <PUBCHEM_EXACT_MASS>
116.08373

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
116.15828

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(C(C1)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(C(C1)O)O

>  <PUBCHEM_CACTVS_TPSA>
40.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
116.08373

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
3  1  3
4  2  3

$$$$
13712
  Marvin  02260917012D          

 16 17  0  0  1  0            999 V2000
    3.7464   -1.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816   -2.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969   -2.3685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.5448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -1.7873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4115   -1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4915   -1.7873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9764   -2.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  8  2  1  1  0  0  0
  3 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5 16  2  0  0  0  0
 10  6  1  6  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13712

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
343

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCAAACBThgAYBAAPABgCIACFWUACAAAAAAgAIAAAIAECBEAIAgAAOQAAPFyIDAMCwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]pyrimidine-2,4-dione

>  <PUBCHEM_IUPAC_NAME>
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(2R,4S,5R)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]pyrimidine-2,4-quinone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
MXHRCPNRJAMMIM-SHYZEUOFSA-N

>  <PUBCHEM_XLOGP3>
-1.6

>  <PUBCHEM_EXACT_MASS>
228.074622

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H12N2O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
228.20198

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC1N2C=CC(=O)NC2=O)CO)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)O

>  <PUBCHEM_CACTVS_TPSA>
99.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.074622

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
11  12  6
14  15  8
15  16  8
8  2  5
10  6  6
6  13  8
6  14  8
7  13  8
7  16  8

$$$$
13730
  Marvin  02260917012D          

 18 20  0  0  1  0            999 V2000
    4.9010    0.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647    2.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3238    1.7889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -0.2209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -1.5487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.5348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    0.5633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1182    1.8983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6322    1.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024    1.6419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5707    2.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -0.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
 10  2  1  6  0  0  0
  3 13  1  0  0  0  0
  9  4  1  1  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 14  2  0  0  0  0
  6 18  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13730

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
307

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCAAACBzhlwYF8L9MFgCgAQZhZACAgC0REKABUCAoVBCBWAJAyEAeRAgPAALDACCwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,5R)-5-(6-amino-9-purinyl)-2-(hydroxymethyl)-3-tetrahydrofuranol

>  <PUBCHEM_IUPAC_NAME>
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,5R)-5-(6-azanylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-methylol-tetrahydrofuran-3-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
OLXZPDWKRNYJJZ-RRKCRQDMSA-N

>  <PUBCHEM_XLOGP3>
-0.5

>  <PUBCHEM_EXACT_MASS>
251.101839

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H13N5O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
251.24192

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC1N2C=NC3=C2N=CN=C3N)CO)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3N)CO)O

>  <PUBCHEM_CACTVS_TPSA>
119

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
251.101839

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
12  13  5
14  16  8
16  17  8
10  2  6
4  14  8
4  15  8
9  4  5
5  15  8
5  16  8
6  14  8
6  18  8
7  17  8
7  18  8

$$$$
13849
  Marvin  02260917012D          

 17 16  0  0  0  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13849

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
166

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
pentadecanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
pentadecanoic acid

>  <PUBCHEM_IUPAC_NAME>
pentadecanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pentadecanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pentadecanoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)

>  <PUBCHEM_NIST_INCHIKEY>
WQEPLUUGTLDZJY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
5.8

>  <PUBCHEM_EXACT_MASS>
242.22458

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H30O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
242.3975

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
242.22458

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
13945
  Marvin  02260917012D          

 20 21  0  0  1  0            999 V2000
    5.2818   -2.7033    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816   -2.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969   -2.0359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667   -3.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493   -2.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6143   -3.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    3.1150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -1.4546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4915   -1.4546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4115   -0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9764   -2.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
 12  3  1  1  0  0  0
  4 16  1  0  0  0  0
  5 18  2  0  0  0  0
 15  9  1  6  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  6  0  0  0
 14 15  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13945

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
502

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAIAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCCAACBThgAYBAANABxCoQCJmdICAAAEAAgAIAAAYABCBEAIAgAAOQAAHFgIDAACwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-hydroxy-2-tetrahydrofuranyl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,5R)-5-(4-azanyl-2-oxo-pyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
NCMVOABPESMRCP-SHYZEUOFSA-N

>  <PUBCHEM_XLOGP3>
-3.4

>  <PUBCHEM_EXACT_MASS>
307.056936

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H14N3O7P

>  <PUBCHEM_MOLECULAR_WEIGHT>
307.197121

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O

>  <PUBCHEM_CACTVS_TPSA>
155

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.056936

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
10  18  8
10  20  8
13  16  6
17  19  8
19  20  8
12  3  5
15  9  6
9  17  8
9  18  8

$$$$
14259
  Marvin  02260917012D          

 23 22  0  0  0  0            999 V2000
    2.3645    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5108    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2253    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9398    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6542    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14259

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
238

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl icosanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
icosanoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME>
methyl icosanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl icosanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
arachidic acid methyl ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C21H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h3-20H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
QGBRLVONZXHAKJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
10.1

>  <PUBCHEM_EXACT_MASS>
326.318481

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H42O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
326.55698

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.318481

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
14349
  Marvin  02260917012D          

 15 15  0  0  0  0            999 V2000
    3.0790   -0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14349

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
224

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADADhmAYwCILABgCIAiDSGAACAAAgAAAIiICICIkKJiKAMTiIMAAkxgEYqAeAwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(phenylmethoxycarbonylamino)acetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[[oxo(phenylmethoxy)methyl]amino]acetic acid

>  <PUBCHEM_IUPAC_NAME>
2-(phenylmethoxycarbonylamino)acetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(phenylmethoxycarbonylamino)ethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(benzyloxycarbonylamino)acetic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H11NO4/c12-9(13)6-11-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)

>  <PUBCHEM_NIST_INCHIKEY>
CJUMAFVKTCBCJK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1

>  <PUBCHEM_EXACT_MASS>
209.068808

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H11NO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
209.19864

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)COC(=O)NCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)COC(=O)NCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
75.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
209.068808

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
6  8  8
6  9  8
8  10  8
9  11  8

$$$$
14490
  Marvin  02260917012D          

  9  8  0  0  0  0            999 V2000
    7.0944    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14490

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
80.4

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAIACAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAEBIAAAAAQAAEAAAAAAGISAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
6-hydroxyhexanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
6-hydroxyhexanoic acid

>  <PUBCHEM_IUPAC_NAME>
6-hydroxyhexanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-hydroxyhexanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-hydroxyhexanoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)

>  <PUBCHEM_NIST_INCHIKEY>
IWHLYPDWHHPVAA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.4

>  <PUBCHEM_EXACT_MASS>
132.078644

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
132.15768

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CCC(=O)O)CCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CCC(=O)O)CCO

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
132.078644

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
14900
  Marvin  02260917012D          

 23 22  0  0  1  0            999 V2000
    4.9509   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2393    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9538   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6682    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3827   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 20  2  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14900

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
256

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgAIAACQCAAAAAAAAAAAAAEAAAABEBIAAAACQAAFAAADAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-dihydroxypropyl hexadecanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
hexadecanoic acid 2,3-dihydroxypropyl ester

>  <PUBCHEM_IUPAC_NAME>
2,3-dihydroxypropyl hexadecanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-dihydroxypropyl hexadecanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
palmitic acid glyceryl ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3

>  <PUBCHEM_NIST_INCHIKEY>
QHZLMUACJMDIAE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
6.3

>  <PUBCHEM_EXACT_MASS>
330.27701

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H38O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
330.50262

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(CO)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(CO)O

>  <PUBCHEM_CACTVS_TPSA>
66.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.27701

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
22  57  3

$$$$
15606
  Marvin  02260917012D          

 12 11  0  0  0  0            999 V2000
    2.3645    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15606

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
110

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl nonanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
nonanoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME>
methyl nonanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl nonanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pelargonic acid methyl ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
IJXHLVMUNBOGRR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
4.1

>  <PUBCHEM_EXACT_MASS>
172.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
172.2646

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.14633

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
15609
  Marvin  02260917012D          

 20 19  0  0  0  0            999 V2000
    2.3645    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5108    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15609

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
202

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl heptadecanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
heptadecanoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME>
methyl heptadecanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl heptadecanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
heptadecanoic acid methyl ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h3-17H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
HUEBIMLTDXKIPR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
8.5

>  <PUBCHEM_EXACT_MASS>
284.27153

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H36O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
284.47724

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.27153

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
16064
  Marvin  02260917012D          

 17 16  0  0  1  0            999 V2000
    9.5094   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16064

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
180

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAEBYAAAAAQAAFIAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxytetradecanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxytetradecanoic acid

>  <PUBCHEM_IUPAC_NAME>
3-hydroxytetradecanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-hydroxytetradecanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxymyristic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)

>  <PUBCHEM_NIST_INCHIKEY>
ATRNZOYKSNPPBF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.7

>  <PUBCHEM_EXACT_MASS>
244.203845

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H28O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
244.37032

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCC(CC(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCC(CC(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
244.203845

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
12  1  3

$$$$
16553
  Marvin  02260917012D          

 14 14  0  0  0  0            999 V2000
    4.5080    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  2  0  0  0  0
  5 14  1  0  0  0  0
  6 11  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16553

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
282

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQAAAACCjBAAQDAALAAAAoAAAANAAAAAEAAAABAIAIAACAAAAACAAAAAAIEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(ethylamino)-6-(isopropylamino)-1H-1,3,5-triazin-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(ethylamino)-6-(isopropylamino)-1H-1,3,5-triazin-4-one

>  <PUBCHEM_IUPAC_NAME>
2-(ethylamino)-6-(propan-2-ylamino)-1H-1,3,5-triazin-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(ethylamino)-6-(propan-2-ylamino)-1H-1,3,5-triazin-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(ethylamino)-6-(isopropylamino)-1H-s-triazin-4-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)

>  <PUBCHEM_NIST_INCHIKEY>
NFMIMWNQWAWNDW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.1

>  <PUBCHEM_EXACT_MASS>
197.12766

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H15N5O

>  <PUBCHEM_MOLECULAR_WEIGHT>
197.2376

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC1=NC(=O)N=C(N1)NC(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC1=NC(=O)N=C(N1)NC(C)C

>  <PUBCHEM_CACTVS_TPSA>
77.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
197.12766

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
17

>  <PUBCHEM_BONDANNOTATIONS>
3  10  8
3  11  8
5  10  8
5  14  8
6  11  8
6  14  8

$$$$
17106
  Marvin  02260917012D          

 11 11  0  0  1  0            999 V2000
    3.5220   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.5404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365    0.1279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075    0.1279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.6971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  6  2  1  6  0  0  0
  7  3  1  6  0  0  0
  8  4  1  1  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  6  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
17106

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
139

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMCCAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAACQAAFAAAHAAHAYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,4R,5S,6S)-6-methyltetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_CAS_NAME>
(3S,4R,5S,6S)-6-methyltetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_NAME>
(3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4R,5S,6S)-6-methyltetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
SHZGCJCMOBCMKK-DHVFOXMCSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.1

>  <PUBCHEM_EXACT_MASS>
164.068473

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
164.15648

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@H]([C@H]([C@@H](C(O1)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
90.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
164.068473

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  16  3
6  2  6
7  3  6
8  4  5
9  11  6

$$$$
18170
  Marvin  02260917012D          

 10 10  0  0  0  0            999 V2000
    3.0790    0.6188    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  3  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
18170

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
129

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByAABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAQAAAAADACEWACwAIAAAAiQAiBCAAACAAAgABAIiAAAAIgIICKgERCAIAAggAAIiAcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
phenylmethyl thiocyanate

>  <PUBCHEM_IUPAC_CAS_NAME>
thiocyanic acid phenylmethyl ester

>  <PUBCHEM_IUPAC_NAME>
phenylmethyl thiocyanate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
phenylmethyl thiocyanate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
thiocyanic acid benzyl ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2

>  <PUBCHEM_NIST_INCHIKEY>
ABNDFSOIUFLJAH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2

>  <PUBCHEM_EXACT_MASS>
149.02992

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H7NS

>  <PUBCHEM_MOLECULAR_WEIGHT>
149.21288

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CSC#N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CSC#N

>  <PUBCHEM_CACTVS_TPSA>
23.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
149.02992

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
3  5  8
3  6  8
5  7  8
6  8  8
7  9  8
8  9  8

$$$$
18189
  Marvin  02260917012D          

 10  9  0  0  0  0            999 V2000
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
18189

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
133

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACADBgAQCCALAAgAIAAGQGAAAAAAAAAAAAIEIAAAAABAAgAAEQAAEFgCAAAAkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-acetamidobutanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
4-acetamidobutanoic acid

>  <PUBCHEM_IUPAC_NAME>
4-acetamidobutanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-acetamidobutanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-acetamidobutyric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
UZTFMUBKZQVKLK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.6

>  <PUBCHEM_EXACT_MASS>
145.073893

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H11NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
145.15644

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NCCCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NCCCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
66.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
145.073893

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

$$$$
18302
  Marvin  02260917012D          

  7  6  0  0  1  0            999 V2000
    3.5220   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
18302

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
37.9

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAAAQAAFAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
butane-1,2,4-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
butane-1,2,4-triol

>  <PUBCHEM_IUPAC_NAME>
butane-1,2,4-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
butane-1,2,4-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
butane-1,2,4-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2

>  <PUBCHEM_NIST_INCHIKEY>
ARXKVVRQIIOZGF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.4

>  <PUBCHEM_EXACT_MASS>
106.062994

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H10O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
106.1204

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CO)C(CO)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CO)C(CO)O

>  <PUBCHEM_CACTVS_TPSA>
60.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
106.062994

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
4  8  3

$$$$
18407
  Marvin  02260917012D          

  9  8  0  0  0  0            999 V2000
    5.6655   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
18407

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
118

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACASAgAACCAAAAgAIAICQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGITgAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-oxohexanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
5-oxohexanoic acid

>  <PUBCHEM_IUPAC_NAME>
5-oxohexanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-oxohexanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-ketohexanoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)

>  <PUBCHEM_NIST_INCHIKEY>
MGTZCLMLSSAXLD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.3

>  <PUBCHEM_EXACT_MASS>
130.062994

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H10O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
130.1418

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)CCCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)CCCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
54.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
130.062994

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

$$$$
18950
  Marvin  02260917012D          

 12 12  0  0  1  0            999 V2000
    3.5220    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  7  2  1  1  0  0  0
  8  3  1  6  0  0  0
 10  4  1  6  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  6  0  0  0
 10 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
18950

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
151

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAACQAAFAAAHAAHAYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_CAS_NAME>
(3S,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_NAME>
(3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4S,5S,6R)-6-methyloltetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
WQZGKKKJIJFFOK-QTVWNMPRSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.6

>  <PUBCHEM_EXACT_MASS>
180.063388

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.15588

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
110

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.063388

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
11  17  3
7  2  5
8  3  6
10  4  6
9  12  6

$$$$
18986
  Marvin  02260917012D          

 15 16  0  0  0  0            999 V2000
    2.3645    0.1461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    1.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9032    0.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -1.3428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
18986

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
244

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADAzBngY+zvLJlgCoAzT3TACCiCAxIiAI2aE+bJgMJvLEtZuEcChk0BHI6Ae82fOegEABAAACAAAAgAIAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(5-methoxy-1H-indol-3-yl)acetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(5-methoxy-1H-indol-3-yl)acetic acid

>  <PUBCHEM_IUPAC_NAME>
2-(5-methoxy-1H-indol-3-yl)acetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(5-methoxy-1H-indol-3-yl)ethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(5-methoxy-1H-indol-3-yl)acetic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)

>  <PUBCHEM_NIST_INCHIKEY>
COCNDHOPIHDTHK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.4

>  <PUBCHEM_EXACT_MASS>
205.073893

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H11NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
205.20994

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)NC=C2CC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)NC=C2CC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
62.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
205.073893

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
12  13  8
4  7  8
4  8  8
5  10  8
5  6  8
5  7  8
6  8  8
7  11  8

$$$$
19001
  Marvin  02260917012D          

  8  7  0  0  1  0            999 V2000
    2.0930   -0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19001

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
52

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQACAAACBSkwAKAAAAAAgQAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAAAQAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,4-bis(sulfanyl)butane-2,3-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
1,4-dimercaptobutane-2,3-diol

>  <PUBCHEM_IUPAC_NAME>
1,4-bis(sulfanyl)butane-2,3-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,4-bis(sulfanyl)butane-2,3-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,4-dimercaptobutane-2,3-diol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2

>  <PUBCHEM_NIST_INCHIKEY>
VHJLVAABSRFDPM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.4

>  <PUBCHEM_EXACT_MASS>
154.012221

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H10O2S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.251

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(CS)O)O)S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C(CS)O)O)S

>  <PUBCHEM_CACTVS_TPSA>
40.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.012221

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  3  3
6  4  3

$$$$
19212
  Marvin  02260917012D          

 33 36  0  0  1  0            999 V2000
    6.5320   -1.8884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960   -1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827   -2.7566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0931   -3.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9273    0.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    3.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -0.2383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5320   -1.0634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3127    0.0130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1031   -1.0634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3523   -1.4816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8175   -1.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8175    0.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3127   -1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031   -0.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -2.3409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5690    0.7972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5320    0.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877   -1.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8308   -2.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -2.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587   -0.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899   -2.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8056   -1.4517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7987   -2.3468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3762    0.9673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0180    1.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6326    1.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4399    1.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6962    2.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4804    2.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9119    2.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
 25  2  1  1  0  0  0
 26  3  1  1  0  0  0
  4 24  2  0  0  0  0
 27  5  1  1  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  1  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  1  1  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 11 23  1  1  0  0  0
 12 21  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 22  1  6  0  0  0
 17 24  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  6  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 22 26  1  0  0  0  0
 25 26  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19212

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
821

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGCIAAAAGgAACAAAD1SggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgBFBIAAQAAUAAEgAAJEQPK7PTPgAAAAAAAAADAAAYAADCAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,5R,9R,10R,13R,14S,17R)-17-[(1S,2R)-2,5-dihydroxy-1,5-dimethyl-hexyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,5R,9R,10R,13R,14S,17R)-17-[(1S,2R)-2,5-dihydroxy-1,5-dimethylhexyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

>  <PUBCHEM_IUPAC_NAME>
(2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methyl-heptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,5R,9R,10R,13R,14S,17R)-17-[(1S,2R)-2,5-dihydroxy-1,5-dimethyl-hexyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
UPEZCKBFRMILAV-JMZLNJERSA-N

>  <PUBCHEM_XLOGP3_AA>
1.7

>  <PUBCHEM_EXACT_MASS>
464.313789

>  <PUBCHEM_MOLECULAR_FORMULA>
C27H44O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
464.63466

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)C(CCC(C)(C)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)[C@@H](CCC(C)(C)O)O

>  <PUBCHEM_CACTVS_TPSA>
118

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.313789

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
33

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_BONDANNOTATIONS>
8  1  6
10  35  6
11  23  5
17  44  5
18  28  6
25  2  5
26  3  5
27  5  5
7  19  5
9  34  6

$$$$
19274
  Marvin  02260917012D          

 21 24  0  0  1  0            999 V2000
    8.6285    0.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    0.0405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5414    0.8655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269   -0.3720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1125    0.0405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3617   -0.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125    0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220   -0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220    1.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035    0.4530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8402   -1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970    0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -1.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681    0.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -1.2430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
 21  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  1  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 13  1  6  0  0  0
  6  7  1  0  0  0  0
  6  9  1  1  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19274

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
470

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGCIAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAIAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,16R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,16R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol

>  <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,16R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,16R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,16R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C19H30O2/c1-18-7-6-16-15(17(18)10-14(21)11-18)4-3-12-9-13(20)5-8-19(12,16)2/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14+,15+,16-,17-,18+,19-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
CVCDJRPXEWJAAY-UVSUZTNJSA-N

>  <PUBCHEM_XLOGP3>
3.7

>  <PUBCHEM_EXACT_MASS>
290.22458

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H30O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
290.4403

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2)O)CC=C4C3(CCC(C4)O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2)O)CC=C4[C@@]3(CC[C@@H](C4)O)C

>  <PUBCHEM_CACTVS_TPSA>
40.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.22458

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
12  1  6
21  2  5
3  22  6
4  16  5
5  23  5
6  24  6
7  18  5

$$$$
19844
  Marvin  02260917012D          

 13 13  0  0  0  0            999 V2000
    2.3645   -1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19844

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
181

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACCAAkIAAIiAEGiMgNJjKGNRqAcSMkwBELuYfK7DzOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 4-hydroxy-3-methoxy-benzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-3-methoxybenzoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME>
methyl 4-hydroxy-3-methoxybenzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 4-hydroxy-3-methoxy-benzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-3-methoxy-benzoic acid methyl ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
BVWTXUYLKBHMOX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.8

>  <PUBCHEM_EXACT_MASS>
182.057909

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H10O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
182.1733

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C(=O)OC)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)C(=O)OC)O

>  <PUBCHEM_CACTVS_TPSA>
55.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.057909

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
4

>  <PUBCHEM_BONDANNOTATIONS>
5  7  8
5  9  8
6  7  8
6  8  8
8  10  8
9  10  8

$$$$
20393
  Marvin  02260917012D          

 20 20  0  0  1  0            999 V2000
    4.9509   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 20  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20393

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
314

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCgmAIyCIAABgCIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCcQAkwAEIuYfLyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-ethylhexoxycarbonyl)benzoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[2-ethylhexoxy(oxo)methyl]benzoic acid

>  <PUBCHEM_IUPAC_NAME>
2-(2-ethylhexoxycarbonyl)benzoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-ethylhexoxycarbonyl)benzoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-ethylhexoxycarbonyl)benzoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)

>  <PUBCHEM_NIST_INCHIKEY>
DJDSLBVSSOQSLW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
4

>  <PUBCHEM_EXACT_MASS>
278.151809

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H22O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
278.34348

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
63.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.151809

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
5  7  3

$$$$
21236
  Marvin  02260917012D          

  9  8  0  0  1  0            999 V2000
    4.5080    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  6  3  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21236

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
93.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCABAAgAIAACQCAAAAAAAAAAAAIGAAAACABIAgAAAQAAEEAAAAAGYSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-aminohexanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-aminohexanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-aminohexanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanylhexanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-aminohexanoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
LRQKBLKVPFOOQJ-YFKPBYRVSA-N

>  <PUBCHEM_XLOGP3>
-1.5

>  <PUBCHEM_EXACT_MASS>
131.094629

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H13NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
131.17292

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC[C@@H](C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
63.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
131.094629

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
6  3  6

$$$$
22048
  Marvin  02260917012D          

 29 28  0  0  0  0            999 V2000
    2.3645    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5108    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2253    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9398    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6542    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3688    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0832    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7977    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5122    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2267    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9412    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22048

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
314

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
25

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl hexacosanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
hexacosanoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME>
methyl hexacosanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl hexacosanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cerotic acid methyl ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C27H54O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29-2/h3-26H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
VHUJBYYFFWDLNM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
13.3

>  <PUBCHEM_EXACT_MASS>
410.412381

>  <PUBCHEM_MOLECULAR_FORMULA>
C27H54O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
410.71646

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.412381

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
29

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
22819
  Marvin  02260917012D          

 10 11  0  0  1  0            999 V2000
    4.1402    1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8824    0.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3667   -0.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8824   -1.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0972    0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0972   -0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784    0.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784   -1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6597    0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6597   -0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22819

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
122

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAAAGABAAAAGgAACAAADBSgmAIwAIAAAgCAAiBCAAACAAAgAAAIiAAACIgINiKAERCAcAAkwAEImAeAwKAOgAAAAAAQAAAAAAAAACAAAIAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
indan-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
1-indanol

>  <PUBCHEM_IUPAC_NAME>
2,3-dihydro-1H-inden-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-dihydro-1H-inden-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
indan-1-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H10O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2

>  <PUBCHEM_NIST_INCHIKEY>
YIAPLDFPUUJILH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.5

>  <PUBCHEM_EXACT_MASS>
134.073165

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H10O

>  <PUBCHEM_MOLECULAR_WEIGHT>
134.1751

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2=CC=CC=C2C1O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2=CC=CC=C2C1O

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
134.073165

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
2  1  3
5  6  8
5  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$
24154
  Marvin  02260917012D          

 12 12  0  0  1  0            999 V2000
    4.2365   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.9842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.0784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    1.1592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.4909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  7  2  1  6  0  0  0
  8  3  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  9  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  6  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24154

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
155

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAQCAAACDzxgAcACABABgAAAAAAAAAAAAAAAAAAAIAAAAATEAIAgAADQAAHEAAHAAHwcAUAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)tetrahydropyran-2,4,5-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
(3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)tetrahydropyran-2,4,5-triol

>  <PUBCHEM_IUPAC_NAME>
(3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,4R,5R,6R)-3-azanyl-6-(hydroxymethyl)oxane-2,4,5-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4R,5R,6R)-3-amino-6-methylol-tetrahydropyran-2,4,5-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
MSWZFWKMSRAUBD-GASJEMHNSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.8

>  <PUBCHEM_EXACT_MASS>
179.079373

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H13NO5

>  <PUBCHEM_MOLECULAR_WEIGHT>
179.17112

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)O)N)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)N)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
116

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
179.079373

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  12  6
7  2  6
8  3  6
11  4  3
9  6  5

$$$$
24699
  Marvin  02260917012D          

 25 24  0  0  1  0            999 V2000
    4.9509   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2393    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9538   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6682    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3827   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0973    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8117   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 22  2  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24699

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
281

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgAIAACQCAAAAAAAAAAAAAEAAAABEBIAAAACQAAFAAADAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-dihydroxypropyl octadecanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
octadecanoic acid 2,3-dihydroxypropyl ester

>  <PUBCHEM_IUPAC_NAME>
2,3-dihydroxypropyl octadecanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-dihydroxypropyl octadecanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
stearic acid glyceryl ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3

>  <PUBCHEM_NIST_INCHIKEY>
VBICKXHEKHSIBG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
7.4

>  <PUBCHEM_EXACT_MASS>
358.30831

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H42O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
358.55578

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O

>  <PUBCHEM_CACTVS_TPSA>
66.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.30831

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
24  63  3

$$$$
24749
  Marvin  02260917012D          

 12 11  0  0  1  0            999 V2000
    4.5080    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24749

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
138

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAIAAgQgAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3,4,5,6-pentahydroxyhexanal

>  <PUBCHEM_IUPAC_CAS_NAME>
2,3,4,5,6-pentahydroxyhexanal

>  <PUBCHEM_IUPAC_NAME>
2,3,4,5,6-pentahydroxyhexanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3,4,5,6-pentahydroxyhexanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3,4,5,6-pentahydroxyhexanal

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2

>  <PUBCHEM_NIST_INCHIKEY>
GZCGUPFRVQAUEE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-2.9

>  <PUBCHEM_EXACT_MASS>
180.063388

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.15588

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(C(C=O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C(C(C(C=O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
118

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.063388

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
6

>  <PUBCHEM_BONDANNOTATIONS>
10  16  3
7  13  3
8  14  3
9  15  3

$$$$
25075
  Marvin  02260917012D          

 41 45  0  0  1  0            999 V2000
   10.0036    0.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2970   -1.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4325    0.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778   -0.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4357   -0.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4420   -1.7279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9972    2.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4229    3.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8550    2.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7323   -2.9681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0067   -0.0833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7228   -0.4931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7259   -1.3181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7164    1.1569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2938   -0.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7132    1.9819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0130   -1.7333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4261    2.3971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1421    1.9874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1454    1.1624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0163   -2.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8614    0.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  6  0  0  0
 18  1  1  1  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  1  0  0  0  0
  3 24  1  0  0  0  0
 19  4  1  1  0  0  0
  4 27  1  0  0  0  0
 16  5  1  1  0  0  0
 17  6  1  6  0  0  0
 20  7  1  6  0  0  0
 22  8  1  6  0  0  0
 23  9  1  1  0  0  0
 10 25  1  0  0  0  0
 11 30  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 35  2  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 33  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  2  0  0  0  0
 31 35  1  0  0  0  0
 32 34  1  0  0  0  0
 32 36  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  2  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
25075

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
884

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

>  <PUBCHEM_CACTVS_HBOND_DONOR>
8

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aJECAAAAAACRQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAACCAAkIAAIiAEGCMgdNzaGNRqieWCl4BUPuQfI7OzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chroman-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
7-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-chromanone

>  <PUBCHEM_IUPAC_NAME>
7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chroman-4-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16?,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
DFPMSGMNTNDNHN-JJLSSNRUSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.5

>  <PUBCHEM_EXACT_MASS>
580.179206

>  <PUBCHEM_MOLECULAR_FORMULA>
C27H32O14

>  <PUBCHEM_MOLECULAR_WEIGHT>
580.53458

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
225

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
580.179206

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
41

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
18

>  <PUBCHEM_BONDANNOTATIONS>
15  1  6
18  1  5
21  25  5
24  26  6
27  28  8
27  29  8
28  30  8
29  33  8
30  31  8
31  33  8
32  36  3
36  37  8
36  38  8
37  39  8
38  40  8
39  41  8
19  4  5
40  41  8
16  5  5
17  6  6
20  7  6
22  8  6
23  9  5

$$$$
25588
  Marvin  02260917012D          

 15 14  0  0  1  0            999 V2000
    4.9509   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
 10  2  1  1  0  0  0
 11  3  1  1  0  0  0
 12  4  1  6  0  0  0
 13  5  1  6  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
25588

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
207

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
7

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHK7CTAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyenanthic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/t2-,3-,4+,5-,6-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
KWMLJOLKUYYJFJ-VFUOTHLCSA-N

>  <PUBCHEM_XLOGP3_AA>
-4

>  <PUBCHEM_EXACT_MASS>
226.068867

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H14O8

>  <PUBCHEM_MOLECULAR_WEIGHT>
226.18126

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(C(C(C(=O)O)O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H]([C@H]([C@@H]([C@H]([C@H](C(=O)O)O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
159

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
226.068867

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
9  1  5
10  2  5
11  3  5
12  4  6
13  5  6

$$$$
26447
  Marvin  02260917012D          

 11 11  0  0  1  0            999 V2000
    1.6500    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
26447

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
149

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADQSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCOgAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,5R)-2-isopropyl-5-methyl-cyclohexanone

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,5R)-2-isopropyl-5-methylcyclohexanone

>  <PUBCHEM_IUPAC_NAME>
(2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,5R)-5-methyl-2-propan-2-yl-cyclohexan-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,5R)-2-isopropyl-5-methyl-cyclohexanone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
NFLGAXVYCFJBMK-BDAKNGLRSA-N

>  <PUBCHEM_XLOGP3_AA>
2.7

>  <PUBCHEM_EXACT_MASS>
154.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.24932

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(C(=O)C1)C(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@H](C(=O)C1)C(C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.135765

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
2  6  6
4  9  5

$$$$
26519
  Marvin  02260917012D          

 34 33  0  0  0  0            999 V2000
   13.0818   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5108   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2253    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9398   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6542    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3688   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0832    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7977   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5122    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2267   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9412    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6557   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3701    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0847   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7991    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5136   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2281    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
26519

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
288

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
31

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
tetratriacontane

>  <PUBCHEM_IUPAC_CAS_NAME>
tetratriacontane

>  <PUBCHEM_IUPAC_NAME>
tetratriacontane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tetratriacontane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tetratriacontane

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C34H70/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
GWVDBZWVFGFBCN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
18

>  <PUBCHEM_EXACT_MASS>
478.547752

>  <PUBCHEM_MOLECULAR_FORMULA>
C34H70

>  <PUBCHEM_MOLECULAR_WEIGHT>
478.9196

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
478.547752

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
34

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
26548
  Marvin  02260917012D          

 10 10  0  0  0  0            999 V2000
    2.3644   -1.9346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  3  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
26548

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
139

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAACAAADASBmAAwBoAAAgCQBiBCAAACAAAgIAAIiAAGCIgIpiKCERKAcAAkwBEImA+AwIAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-hydroxyphenyl)acetonitrile

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(4-hydroxyphenyl)acetonitrile

>  <PUBCHEM_IUPAC_NAME>
2-(4-hydroxyphenyl)acetonitrile

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-hydroxyphenyl)ethanenitrile

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-hydroxyphenyl)acetonitrile

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2

>  <PUBCHEM_NIST_INCHIKEY>
AYKYOOPFBCOXSL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.5

>  <PUBCHEM_EXACT_MASS>
133.052764

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H7NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
133.14728

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CC#N)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CC#N)O

>  <PUBCHEM_CACTVS_TPSA>
44

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
133.052764

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  5  8
4  7  8
5  8  8
7  9  8
8  9  8

$$$$
26840
  Marvin  02260917012D          

 22 21  0  0  1  0            999 V2000
   13.0818    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
26840

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
273

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,7,11,15-tetramethylhexadecanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3,7,11,15-tetramethylhexadecanoic acid

>  <PUBCHEM_IUPAC_NAME>
3,7,11,15-tetramethylhexadecanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,7,11,15-tetramethylhexadecanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,7,11,15-tetramethylpalmitic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)

>  <PUBCHEM_NIST_INCHIKEY>
RLCKHJSFHOZMDR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
8.3

>  <PUBCHEM_EXACT_MASS>
312.302831

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H40O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
312.5304

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.302831

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
14  19  3
3  13  3
4  16  3

$$$$
27476
  Marvin  02260917012D          

 21 23  0  0  1  0            999 V2000
    4.3467    0.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2821   -0.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2852    1.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1323    2.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.7167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -2.0446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6155    0.3211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8305    0.0675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6170    1.1461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8328    1.4024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5792    2.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556   -1.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360   -3.2864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
 10  2  1  1  0  0  0
 12  3  1  1  0  0  0
  4 14  1  0  0  0  0
 11  5  1  6  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  2  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 18  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
27476

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
433

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEABgAAAHgAQCAAACBzhlgYHsBdMFgCgAQZhZACAgC2REKABUAAoVBCDWAJAyAAeQAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-1-methyl-purin-9-yl)tetrahydrofuran-3,4-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-1-methyl-9-purinyl)tetrahydrofuran-3,4-diol

>  <PUBCHEM_IUPAC_NAME>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-1-methylpurin-9-yl)oxolane-3,4-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-1-methyl-purin-9-yl)oxolane-3,4-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5R)-2-(6-imino-1-methyl-purin-9-yl)-5-methylol-tetrahydrofuran-3,4-diol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
GFYLSDSUCHVORB-IOSLPCCCSA-N

>  <PUBCHEM_XLOGP3>
-1

>  <PUBCHEM_EXACT_MASS>
281.112404

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H15N5O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
281.2679

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=NC2=C(C1=N)N=CN2C3C(C(C(O3)CO)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=NC2=C(C1=N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

>  <PUBCHEM_CACTVS_TPSA>
127

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
281.112404

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
13  14  6
15  17  8
17  18  8
10  2  5
12  3  5
11  5  6
5  15  8
5  16  8
6  16  8
6  17  8
7  15  8
7  19  8
8  18  8
8  19  8

$$$$
28115
  Marvin  02260917012D          

  8  8  0  0  0  0            999 V2000
    1.6500    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
28115

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
169

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQCAAACATBgAQAAALAAgCIACFWUAKAAAAAIgAICIBIAEAKAAAAAQAAAAAAAgAQgYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxy-1H-pyridin-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-1H-pyridin-2-one

>  <PUBCHEM_IUPAC_NAME>
3-hydroxy-1H-pyridin-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-hydroxy-1H-pyridin-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-2-pyridone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H5NO2/c7-4-2-1-3-6-5(4)8/h1-3,7H,(H,6,8)

>  <PUBCHEM_NIST_INCHIKEY>
GGOZGYRTNQBSSA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.1

>  <PUBCHEM_EXACT_MASS>
111.032028

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H5NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
111.0987

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CNC(=O)C(=C1)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CNC(=O)C(=C1)O

>  <PUBCHEM_CACTVS_TPSA>
49.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
111.032028

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
4

>  <PUBCHEM_BONDANNOTATIONS>
3  5  8
3  8  8
4  5  8
4  6  8
6  7  8
7  8  8

$$$$
31253
  Marvin  02260917012D          

 10  9  0  0  0  0            999 V2000
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31253

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
145

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAADACAAAACAAAAAACAAiBCAAAAAAAgAAAICAAAAAgIAAIAAQAAAAAAgAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
7-methyl-3-methylene-octa-1,6-diene

>  <PUBCHEM_IUPAC_CAS_NAME>
7-methyl-3-methyleneocta-1,6-diene

>  <PUBCHEM_IUPAC_NAME>
7-methyl-3-methylideneocta-1,6-diene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-methyl-3-methylidene-octa-1,6-diene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-methyl-3-methylene-octa-1,6-diene

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3

>  <PUBCHEM_NIST_INCHIKEY>
UAHWPYUMFXYFJY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.3

>  <PUBCHEM_EXACT_MASS>
136.125201

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16

>  <PUBCHEM_MOLECULAR_WEIGHT>
136.23404

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=C)C=C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCCC(=C)C=C)C

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
136.125201

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
31284
  Marvin  02260917012D          

 17 16  0  0  0  0            999 V2000
    2.3645    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31284

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
166

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl tetradecanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
tetradecanoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME>
methyl tetradecanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl tetradecanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
myristic acid methyl ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
ZAZKJZBWRNNLDS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
6.8

>  <PUBCHEM_EXACT_MASS>
242.22458

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H30O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
242.3975

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
242.22458

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
31404
  Marvin  02260917012D          

 16 16  0  0  0  0            999 V2000
    2.3645    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  7 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31404

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
207

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADgSAmAAyBoAAAgCAAiBCAAACAAAgIAAAiAAECIgIJiKCERKAcAAkwBEImAeAwOAPoAACAAAIAABAAAQAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6-ditert-butyl-4-methyl-phenol

>  <PUBCHEM_IUPAC_CAS_NAME>
2,6-ditert-butyl-4-methylphenol

>  <PUBCHEM_IUPAC_NAME>
2,6-ditert-butyl-4-methylphenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6-ditert-butyl-4-methyl-phenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6-ditert-butyl-4-methyl-phenol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3

>  <PUBCHEM_NIST_INCHIKEY>
NLZUEZXRPGMBCV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
5.3

>  <PUBCHEM_EXACT_MASS>
220.182715

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H24O

>  <PUBCHEM_MOLECULAR_WEIGHT>
220.35046

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.182715

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
4  6  8
4  7  8
5  6  8
5  8  8
7  15  8
8  15  8

$$$$
31669
  Marvin  02260917012D          

  8  8  0  0  1  0            999 V2000
    3.6020    0.0231    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    0.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    0.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.3894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6500   -1.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31669

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
138

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAOAIAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGggACCAACBSogAICAAAABBAAQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S)-3-methyloxiran-2-yl]phosphonic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
[(3S)-3-methyl-2-oxiranyl]phosphonic acid

>  <PUBCHEM_IUPAC_NAME>
[(3S)-3-methyloxiran-2-yl]phosphonic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S)-3-methyloxiran-2-yl]phosphonic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(3S)-3-methyloxiran-2-yl]phosphonic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3?/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
YMDXZJFXQJVXBF-SCQFTWEKSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.4

>  <PUBCHEM_EXACT_MASS>
138.008195

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H7O4P

>  <PUBCHEM_MOLECULAR_WEIGHT>
138.059041

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(O1)P(=O)(O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C(O1)P(=O)(O)O

>  <PUBCHEM_CACTVS_TPSA>
70.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
138.008195

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
6  1  3
7  8  6

$$$$
32801
  Marvin  02260917012D          

 21 24  0  0  1  0            999 V2000
    7.5784    1.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -1.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -0.1176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8269   -0.5301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5414   -0.1176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3617   -0.5357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5414    0.7075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3550   -1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125    0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -1.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220   -0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220    0.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -1.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8036    0.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -1.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    1.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  1  0  0  0
  4  5  1  0  0  0  0
  4 11  1  6  0  0  0
  5  7  1  0  0  0  0
  5 12  1  1  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  1  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  1  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
32801

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
422

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwPAPgAAAAAAAAADAAAYAACAAAIAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

>  <PUBCHEM_IUPAC_NAME>
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12?,13?,14-,15-,16-,17?,18-,19-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
CBMYJHIOYJEBSB-CAHXEBCQSA-N

>  <PUBCHEM_XLOGP3>
4.2

>  <PUBCHEM_EXACT_MASS>
292.24023

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H32O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
292.45618

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC(CC1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4O)C)O

>  <PUBCHEM_CACTVS_TPSA>
40.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.24023

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
13  1  3
21  2  3
3  22  6
4  23  5
5  24  6
6  18  5
7  19  5
8  14  3

$$$$
33032
  Marvin  02260917012D          

 10  9  0  0  1  0            999 V2000
    4.5079    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.8745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  7  5  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
33032

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
145

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAACQCAAAAAAAAAAAAIGAAAACABIAgAAAQAAEEAAAAACsJgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-aminopentanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-aminopentanedioic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-aminopentanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanylpentanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-aminoglutaric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
WHUUTDBJXJRKMK-VKHMYHEASA-N

>  <PUBCHEM_XLOGP3>
-3.7

>  <PUBCHEM_EXACT_MASS>
147.053158

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H9NO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
147.12926

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CC(=O)O)C(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CC(=O)O)[C@@H](C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
101

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
147.053158

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
7  5  6

$$$$
33037
  Marvin  02260917012D          

 14 13  0  0  1  0            999 V2000
    4.2365   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
 10  2  1  6  0  0  0
 11  3  1  1  0  0  0
 12  4  1  6  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
33037

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
202

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid

>  <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyadipic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
DSLZVSRJTYRBFB-LLEIAEIESA-N

>  <PUBCHEM_XLOGP3>
-2.5

>  <PUBCHEM_EXACT_MASS>
210.037567

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H10O8

>  <PUBCHEM_MOLECULAR_WEIGHT>
210.1388

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
[C@H]([C@@H]([C@H](C(=O)O)O)O)([C@@H](C(=O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
156

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.037567

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
9  1  6
10  2  6
11  3  5
12  4  6

$$$$
35717
  Marvin  02260917012D          

 15 15  0  0  1  0            999 V2000
    4.2365   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    0.6683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -0.5693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.9818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  8  2  1  6  0  0  0
 10  3  1  6  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  2  0  0  0  0
  9  7  1  1  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  6  0  0  0
 14 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
35717

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
235

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAQCAAACDzxgAcCCALABgAIAAEQEAAAAAAAAAAAAIAIAAATEAIAgAAHQAAHFgCXAAHwcAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide

>  <PUBCHEM_IUPAC_CAS_NAME>
N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-tetrahydropyranyl]acetamide

>  <PUBCHEM_IUPAC_NAME>
N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-methylol-tetrahydropyran-3-yl]acetamide

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8?/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
OVRNDRQMDRJTHS-KEWYIRBNSA-N

>  <PUBCHEM_XLOGP3>
-1.7

>  <PUBCHEM_EXACT_MASS>
221.089937

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H15NO6

>  <PUBCHEM_MOLECULAR_WEIGHT>
221.2078

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1C(C(C(OC1O)CO)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)O)O

>  <PUBCHEM_CACTVS_TPSA>
119

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
221.089937

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
11  13  6
8  2  6
10  3  6
12  4  3
9  7  5

$$$$
36143
  Marvin  02260917012D          

 12 12  0  0  1  0            999 V2000
    3.5219    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  2  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
36143

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
164

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCzBmAQwDoBAAgCIAiDSCACCAAAgIAAIiIGGDIgKJjKClROAcABkwBEImAeY2KGOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-2-(4-hydroxyphenyl)acetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-2-(4-hydroxyphenyl)acetic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-2-(4-hydroxyphenyl)acetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-2-(4-hydroxyphenyl)ethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-2-(4-hydroxyphenyl)acetic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
LJCWONGJFPCTTL-ZETCQYMHSA-N

>  <PUBCHEM_XLOGP3>
-2.1

>  <PUBCHEM_EXACT_MASS>
167.058243

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H9NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
167.16196

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C(C(=O)O)N)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1[C@@H](C(=O)O)N)O

>  <PUBCHEM_CACTVS_TPSA>
83.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
167.058243

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
5  4  6
6  7  8
6  8  8
7  9  8
8  10  8
9  11  8

$$$$
37894
  Marvin  02260917012D          

 11 11  0  0  1  0            999 V2000
    2.0930    0.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
37894

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
162

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADhSggAICAAAAAgCAAgBCAAAAAAAgAAAAAAAAAAgAEAIAAQAAQAAEwAAAAAGAwOAPAAAAAAAAAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-isopropenyl-2-methyl-cyclohexanol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-isopropenyl-2-methylcyclohexanol

>  <PUBCHEM_IUPAC_NAME>
2-methyl-2-prop-1-en-2-ylcyclohexan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-2-prop-1-en-2-yl-cyclohexan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-isopropenyl-2-methyl-cyclohexanol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H18O/c1-8(2)10(3)7-5-4-6-9(10)11/h9,11H,1,4-7H2,2-3H3

>  <PUBCHEM_NIST_INCHIKEY>
WRXDJPNAQJMNGJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.1

>  <PUBCHEM_EXACT_MASS>
154.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.24932

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=C)C1(CCCCC1O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=C)C1(CCCCC1O)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.135765

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
3  1  3
2  8  3

$$$$
41211
  Marvin  02260917012D          

 23 25  0  0  1  0            999 V2000
    4.4177    2.4935    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    0.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647    1.8814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072    0.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3238    0.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708    3.1057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056    3.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0299    1.9404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -1.0228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -2.3506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.3367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    1.0964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6322    0.4297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1159   -0.2386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9024    0.8400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5707    1.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -1.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
 14  3  1  6  0  0  0
 15  4  1  6  0  0  0
  5 18  1  0  0  0  0
 16  9  1  1  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 20  2  0  0  0  0
 10 21  1  0  0  0  0
 11 19  1  0  0  0  0
 11 23  2  0  0  0  0
 12 22  2  0  0  0  0
 12 23  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  1  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
41211

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
481

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAIAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4R,5R)-5-(6-amino-9-purinyl)-4-hydroxy-2-(hydroxymethyl)-3-tetrahydrofuranyl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R)-5-(6-azanylpurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-methylol-tetrahydrofuran-3-yl] dihydrogen phosphate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
LNQVTSROQXJCDD-KQYNXXCUSA-N

>  <PUBCHEM_XLOGP3>
-2.7

>  <PUBCHEM_EXACT_MASS>
347.063084

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H14N5O7P

>  <PUBCHEM_MOLECULAR_WEIGHT>
347.221221

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)OP(=O)(O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)O

>  <PUBCHEM_CACTVS_TPSA>
186

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.063084

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
10  20  8
10  21  8
11  19  8
11  23  8
12  22  8
12  23  8
17  18  5
19  21  8
21  22  8
14  3  6
15  4  6
16  9  5
9  19  8
9  20  8

$$$$
41518
  Marvin  02260917012D          

 31 30  0  0  0  0            999 V2000
    2.3645    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5108    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2253    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9398    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6542    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3688    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0832    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7977    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5122    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2267    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9412    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6557    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3701    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 30  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
41518

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
340

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
27

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl octacosanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
octacosanoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME>
methyl octacosanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl octacosanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
montanic acid methyl ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C29H58O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(30)31-2/h3-28H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
ZKHOYAKAFALNQD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
14.4

>  <PUBCHEM_EXACT_MASS>
438.443681

>  <PUBCHEM_MOLECULAR_FORMULA>
C29H58O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
438.76962

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.443681

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
31

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
42953
  Marvin  02260917012D          

 11 10  0  0  1  0            999 V2000
    4.9509    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
42953

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
77

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAABgAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAACQAABAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2,3-dihydroxypropoxy)propane-1,2-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(2,3-dihydroxypropoxy)propane-1,2-diol

>  <PUBCHEM_IUPAC_NAME>
3-(2,3-dihydroxypropoxy)propane-1,2-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2,3-dihydroxypropoxy)propane-1,2-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-glyceryloxypropane-1,2-diol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H14O5/c7-1-5(9)3-11-4-6(10)2-8/h5-10H,1-4H2

>  <PUBCHEM_NIST_INCHIKEY>
GPLRAVKSCUXZTP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.5

>  <PUBCHEM_EXACT_MASS>
166.084124

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H14O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
166.17236

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(COCC(CO)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(COCC(CO)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
90.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.084124

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
6  2  3
7  3  3

$$$$
60961
  Marvin  02260917012D          

 19 21  0  0  1  0            999 V2000
    4.9011    0.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    1.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648    2.5472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3240    1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.3570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.6849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -1.4335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    1.0955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1160    0.4272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1183    1.7621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9025    1.5058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5709    1.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
 10  2  1  6  0  0  0
 12  3  1  6  0  0  0
  4 14  1  0  0  0  0
 11  5  1  1  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  2  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
60961

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
335

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCAAACBzhlwYF8L9MFgCgAQZhZACAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5R)-2-(6-amino-9-purinyl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

>  <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5R)-2-(6-azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-methylol-tetrahydrofuran-3,4-diol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
OIRDTQYFTABQOQ-KQYNXXCUSA-N

>  <PUBCHEM_XLOGP3>
-1.1

>  <PUBCHEM_EXACT_MASS>
267.096754

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H13N5O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
267.24132

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

>  <PUBCHEM_CACTVS_TPSA>
140

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
267.096754

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
13  14  5
15  17  8
17  18  8
10  2  6
12  3  6
11  5  5
5  15  8
5  16  8
6  16  8
6  17  8
7  15  8
7  19  8
8  18  8
8  19  8

$$$$
61055
  Marvin  02260917012D          

 10 10  0  0  0  0            999 V2000
    3.5220    2.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.8068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61055

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
81.7

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBjIAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAQAAAACADhgAYAAANABAAAAAAAAAAAAAAAAAAAAIAIAAACAAAAQAAHAAAAEACQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-morpholinopropan-1-amine

>  <PUBCHEM_IUPAC_CAS_NAME>
3-morpholino-1-propanamine

>  <PUBCHEM_IUPAC_NAME>
3-morpholin-4-ylpropan-1-amine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-morpholin-4-ylpropan-1-amine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-morpholinopropylamine

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H16N2O/c8-2-1-3-9-4-6-10-7-5-9/h1-8H2

>  <PUBCHEM_NIST_INCHIKEY>
UIKUBYKUYUSRSM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.7

>  <PUBCHEM_EXACT_MASS>
144.126263

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H16N2O

>  <PUBCHEM_MOLECULAR_WEIGHT>
144.21474

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1CCCN

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1CCCN

>  <PUBCHEM_CACTVS_TPSA>
38.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
144.126263

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
62348
  Marvin  02260917012D          

 11 11  0  0  0  0            999 V2000
    3.5220    1.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62348

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
116

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNNiKGMRqAcCMkwBELuAfA4DQOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(hydroxymethyl)-2-methoxy-phenol

>  <PUBCHEM_IUPAC_CAS_NAME>
4-(hydroxymethyl)-2-methoxyphenol

>  <PUBCHEM_IUPAC_NAME>
4-(hydroxymethyl)-2-methoxyphenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(hydroxymethyl)-2-methoxy-phenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methoxy-4-methylol-phenol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3

>  <PUBCHEM_NIST_INCHIKEY>
ZENOXNGFMSCLLL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0

>  <PUBCHEM_EXACT_MASS>
154.062994

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H10O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.1632

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)CO)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)CO)O

>  <PUBCHEM_CACTVS_TPSA>
49.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.062994

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
4  5  8
4  7  8
5  6  8
6  8  8
7  10  8
8  10  8

$$$$
62388
  Marvin  02260917012D          

 16 16  0  0  1  0            999 V2000
    6.5651   -1.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -1.3826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193   -2.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455   -1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1130   -0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7005   -2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5255   -2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7804   -1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609   -1.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1130   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8275    0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478   -1.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8275    1.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5420    1.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5420    2.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  3  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62388

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
281

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQSAgAICCAAABACIAKDSCAAAAAAgAAAICAEAAAgAABIAAQAAAAAEgAAIAAOIzqCugAAAAAAAAAAAAAAAAAAAAAAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-(3-oxo-2-pent-2-enyl-cyclopentyl)acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(3-oxo-2-pent-2-enylcyclopentyl)acetic acid methyl ester

>  <PUBCHEM_IUPAC_NAME>
methyl 2-(3-oxo-2-pent-2-enylcyclopentyl)acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-(3-oxo-2-pent-2-enyl-cyclopentyl)ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-keto-2-pent-2-enyl-cyclopentyl)acetic acid methyl ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
GEWDNTWNSAZUDX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.9

>  <PUBCHEM_EXACT_MASS>
224.141245

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H20O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
224.2961

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC1C(CCC1=O)CC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC=CCC1C(CCC1=O)CC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
43.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
224.141245

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
11  13  1
4  9  3
5  10  3

$$$$
62453
  Marvin  02260917012D          

  9  9  0  0  0  0            999 V2000
    2.3644    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62453

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
90.7

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-vinylphenol

>  <PUBCHEM_IUPAC_CAS_NAME>
4-vinylphenol

>  <PUBCHEM_IUPAC_NAME>
4-ethenylphenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-ethenylphenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-vinylphenol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2

>  <PUBCHEM_NIST_INCHIKEY>
FUGYGGDSWSUORM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.4

>  <PUBCHEM_EXACT_MASS>
120.057515

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H8O

>  <PUBCHEM_MOLECULAR_WEIGHT>
120.14852

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC1=CC=C(C=C1)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC1=CC=C(C=C1)O

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
120.057515

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
2  3  8
2  4  8
3  6  8
4  7  8
5  6  8
5  7  8

$$$$
63112
  Marvin  02260917012D          

 11 12  0  0  0  0            999 V2000
    2.2700    1.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700   -0.9425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    0.2455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560    0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640   -0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700    0.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817   -0.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817    0.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
63112

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
200

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzIAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQAAAADAiBmAQxwILAAACoAiVTdACCAAElAgAJiIEIZMgIIDrA3ZGEIYhgkABIyccYiACOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1H-quinazolin-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
1H-quinazolin-4-one

>  <PUBCHEM_IUPAC_NAME>
1H-quinazolin-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1H-quinazolin-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1H-quinazolin-4-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)

>  <PUBCHEM_NIST_INCHIKEY>
QMNUDYFKZYBWQX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.8

>  <PUBCHEM_EXACT_MASS>
146.048013

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H6N2O

>  <PUBCHEM_MOLECULAR_WEIGHT>
146.14604

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)N=CN2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)N=CN2

>  <PUBCHEM_CACTVS_TPSA>
41.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
146.048013

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
2  11  8
2  4  8
3  11  8
3  8  8
4  5  8
4  6  8
5  7  8
5  8  8
6  9  8
7  10  8
9  10  8

$$$$
64956
  Marvin  02260917012D          

  7  6  0  0  1  0            999 V2000
    4.9509   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
64956

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
72.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADQDBgAQCCABAAgAIAACQCAAAAAAAAAAAAIEAAAAAAAgAAAAAQAACEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-amino-2-methyl-propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-amino-2-methylpropanoic acid

>  <PUBCHEM_IUPAC_NAME>
3-amino-2-methylpropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-azanyl-2-methyl-propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-amino-2-methyl-propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)

>  <PUBCHEM_NIST_INCHIKEY>
QCHPKSFMDHPSNR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.9

>  <PUBCHEM_EXACT_MASS>
103.063329

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H9NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
103.11976

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CN)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CN)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
63.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
103.063329

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
4  6  3

$$$$
64960
  Marvin  02260917012D          

 11 11  0  0  1  0            999 V2000
    4.2365   -0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.5404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075    0.1279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.1279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.6971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  6  2  1  6  0  0  0
  7  3  1  1  0  0  0
  9  4  1  6  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  1  0  0  0
  9 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
64960

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
128

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAABgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAACQAAFAAADAAHAYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4R,5S)-2-(hydroxymethyl)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4R,5S)-2-(hydroxymethyl)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_NAME>
(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S,4R,5S)-2-methyloltetrahydropyran-3,4,5-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
MPCAJMNYNOGXPB-SLPGGIOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.1

>  <PUBCHEM_EXACT_MASS>
164.068473

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
164.15648

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(C(O1)CO)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
90.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
164.068473

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
6  2  6
7  3  5
9  4  6
8  11  5

$$$$
64969
  Marvin  02260917012D          

 12 12  0  0  1  0            999 V2000
    5.7803    0.5260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388   -0.8330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174   -0.5532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111    1.0359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    0.7164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695   -0.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826    0.2289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9849   -0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1672   -0.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174   -1.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  7  4  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
64969

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
174

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQCAAACCjBlgQvmBdMEgCoART3bAAAgC0xEqABUIG4cAiCaBJA2QGUQAAMkAJAQCC8EQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-(3-methyl-4-imidazolyl)propanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-3-(3-methylimidazol-4-yl)propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-(3-methylimidazol-4-yl)propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
JDHILDINMRGULE-LURJTMIESA-N

>  <PUBCHEM_XLOGP3_AA>
-3.3

>  <PUBCHEM_EXACT_MASS>
169.085127

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H11N3O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
169.18114

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=NC=C1CC(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=NC=C1C[C@@H](C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
81.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
169.085127

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
3  10  8
3  8  8
7  4  6
5  10  8
5  9  8
8  9  8

$$$$
65064
  Marvin  02260917012D          

 33 36  0  0  1  0            999 V2000
    6.3799    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8224   -1.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2923    1.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655    1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8320   -0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8320    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5794    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5794    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
 12  2  1  1  0  0  0
  2 24  1  0  0  0  0
  3 18  1  0  0  0  0
  4 23  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 24  2  0  0  0  0
  8 27  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  1  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 26  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  2  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  2  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
65064

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
667

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
8

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YMEAAAAAAACRUAAAGgAACAAADBSgmAIwDoAABgCIAiDSCAACCAAkIAAAiAEGiMgNJzKGNRqCeSGlwBULuYfK7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
3,4,5-trihydroxybenzoic acid [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-chromanyl] ester

>  <PUBCHEM_IUPAC_NAME>
[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,5-trihydroxybenzoic acid [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
WMBWREPUVVBILR-WIYYLYMNSA-N

>  <PUBCHEM_XLOGP3>
1.2

>  <PUBCHEM_EXACT_MASS>
458.084911

>  <PUBCHEM_MOLECULAR_FORMULA>
C22H18O11

>  <PUBCHEM_MOLECULAR_WEIGHT>
458.37172

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
197

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
458.084911

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
33

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1000

>  <PUBCHEM_BONDANNOTATIONS>
13  16  5
15  17  8
15  18  8
16  20  8
16  21  8
17  19  8
18  22  8
19  23  8
12  2  5
20  26  8
21  25  8
22  23  8
25  27  8
26  27  8
28  29  8
28  30  8
29  32  8
30  31  8
31  33  8
32  33  8

$$$$
65065
  Marvin  02260917012D          

 12 11  0  0  1  0            999 V2000
    2.0930    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.9529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.5404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7  6  1  1  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
65065

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
212

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACABgAACAEQAAGFgCQAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-acetamidobutanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-acetamidobutanedioic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-acetamidobutanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-acetamidobutanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-acetamidosuccinic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
OTCCIMWXFLJLIA-BYPYZUCNSA-N

>  <PUBCHEM_XLOGP3>
-1.1

>  <PUBCHEM_EXACT_MASS>
175.048072

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H9NO5

>  <PUBCHEM_MOLECULAR_WEIGHT>
175.13936

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC(CC(=O)O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N[C@@H](CC(=O)O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
104

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
175.048072

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
7  6  5

$$$$
65080
  Marvin  02260917012D          

 18 19  0  0  1  0            999 V2000
    3.5220    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.5222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -1.1096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.1096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -0.2846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.2846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0930    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  7  2  1  1  0  0  0
  8  3  1  6  0  0  0
 11  4  1  1  0  0  0
  4 13  1  0  0  0  0
  9  5  1  6  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  1  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
65080

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
255

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAACAAACBSwkAMwDoAABgCAACBCAAACCAAgIAAIiAAGCIgdNiKEMRqieCClwBEPqAfAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(phenoxy)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(phenoxy)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_NAME>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(phenoxy)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(phenoxy)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S,4S,5R,6S)-2-methylol-6-(phenoxy)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
NEZJDVYDSZTRFS-RMPHRYRLSA-N

>  <PUBCHEM_XLOGP3>
-0.9

>  <PUBCHEM_EXACT_MASS>
256.094688

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H16O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
256.25184

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
99.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
256.094688

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  12  5
13  14  8
13  15  8
14  16  8
15  17  8
16  18  8
17  18  8
7  2  5
8  3  6
11  4  5
9  5  6

$$$$
65091
  Marvin  02260917012D          

 28 29  0  0  1  0            999 V2000
    5.2818   -2.1221    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.5872   -2.7033    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.8927   -3.2845    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.0888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816   -1.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969   -1.4546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667   -2.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493   -1.6371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6143   -2.6070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4077   -2.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6735   -3.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -1.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3775   -3.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5601   -2.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2251   -3.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.2212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.4587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    3.6962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -0.8734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4915   -0.8734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4115   -0.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.3962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9764   -1.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
 20  5  1  1  0  0  0
  6 24  1  0  0  0  0
  8 26  2  0  0  0  0
 23 17  1  6  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 26  1  0  0  0  0
 18 28  2  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  6  0  0  0
 22 23  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
65091

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
823

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzPAMAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCCAACBThgAYBAANABxCoQCJmdICAAAEAAgAIAAAYABCBEAIAgAAOQAAHFgIDAACwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-hydroxy-2-tetrahydrofuranyl]methyl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,5R)-5-(4-azanyl-2-oxo-pyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
RGWHQCVHVJXOKC-SHYZEUOFSA-N

>  <PUBCHEM_XLOGP3>
-5.6

>  <PUBCHEM_EXACT_MASS>
466.989597

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H16N3O13P3

>  <PUBCHEM_MOLECULAR_WEIGHT>
467.156923

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

>  <PUBCHEM_CACTVS_TPSA>
248

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.989597

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
23  17  6
17  25  8
17  26  8
18  26  8
18  28  8
21  24  6
25  27  8
27  28  8
20  5  5

$$$$
65097
  Marvin  02260917012D          

  9  8  0  0  1  0            999 V2000
    4.9509   -0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
65097

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
104

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYCCABAAgAIAACQCAAAAAAAAAAAAIGAAAACEBYAgAAAQAAFMAAAAACIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-hydroxy-pentanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-hydroxypentanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-amino-3-hydroxypentanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-hydroxy-pentanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-hydroxy-valeric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H11NO3/c1-2-3(7)4(6)5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)

>  <PUBCHEM_NIST_INCHIKEY>
LGVJIYCMHMKTPB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-2.4

>  <PUBCHEM_EXACT_MASS>
133.073893

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H11NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
133.14574

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C(C(=O)O)N)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C(C(=O)O)N)O

>  <PUBCHEM_CACTVS_TPSA>
83.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
133.073893

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  1  3
6  4  3

$$$$
65098
  Marvin  02260917012D          

  8  7  0  0  1  0            999 V2000
    4.2365    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0930   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  5  3  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
65098

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
82.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCABAAgAIAACQCAAAAAAAAAAAAIGAAAACABIAgAAAQAAEEAAAAACIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-aminopentanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-aminopentanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-aminopentanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanylpentanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-aminovaleric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
SNDPXSYFESPGGJ-BYPYZUCNSA-N

>  <PUBCHEM_XLOGP3>
-2.1

>  <PUBCHEM_EXACT_MASS>
117.078979

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H11NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
117.14634

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC[C@@H](C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
63.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
117.078979

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  3  6

$$$$
65270
  Marvin  02260917012D          

 11 10  0  0  1  0            999 V2000
    2.0930   -0.9818    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
65270

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
162

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASACALAAgQIAAGQGAAAAAAAAAAAAIGIAAACQAAAACAUAAAAFgCQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2-amino-3-sulfanyl-propanoyl)amino]acetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[(2-amino-3-mercapto-1-oxopropyl)amino]acetic acid

>  <PUBCHEM_IUPAC_NAME>
2-[(2-amino-3-sulfanylpropanoyl)amino]acetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2-azanyl-3-sulfanyl-propanoyl)amino]ethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2-amino-3-mercapto-propanoyl)amino]acetic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)

>  <PUBCHEM_NIST_INCHIKEY>
ZUKPVRWZDMRIEO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-3.7

>  <PUBCHEM_EXACT_MASS>
178.041213

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H10N2O3S

>  <PUBCHEM_MOLECULAR_WEIGHT>
178.2095

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)NCC(=O)O)N)S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C(=O)NCC(=O)O)N)S

>  <PUBCHEM_CACTVS_TPSA>
92.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.041213

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
7  6  3

$$$$
65533
  Marvin  02260917012D          

 16 16  0  0  1  0            999 V2000
    4.9509    1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1259    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0930    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
 11  3  1  1  0  0  0
 15  4  1  6  0  0  0
 12  5  1  6  0  0  0
 13  6  1  6  0  0  0
  7 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  1  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
65533

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
277

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgPAIAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACCAACBSwgAMACAAABxAAQAAAAIAAAAAAAAAAAAAAAAAREAIAAAACQAAFAAAHAAHAYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] dihydrogen phosphate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
HXXFSFRBOHSIMQ-VFUOTHLCSA-N

>  <PUBCHEM_XLOGP3>
-3.8

>  <PUBCHEM_EXACT_MASS>
260.029719

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H13O9P

>  <PUBCHEM_MOLECULAR_WEIGHT>
260.135781

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
157

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
260.029719

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
14  16  5
11  3  5
15  4  6
12  5  6
13  6  6

$$$$
65542
  Marvin  02260917012D          

 22 25  0  0  1  0            999 V2000
    6.1173   -1.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363    2.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849   -0.2491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6703    0.1634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993    0.1634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993    0.9884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9196   -0.2548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6703    0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.1083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8799   -0.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -1.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    1.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550    0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    0.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  2 15  2  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  1  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  1  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 15 16  1  0  0  0  0
 17 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
65542

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
577

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGDIAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEwAAIAQOIzPDPgAAAAAAAAADAAAYAADAAAAAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(7R,8R,9S,10R,13S,14S)-7-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
(7R,8R,9S,10R,13S,14S)-7-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

>  <PUBCHEM_IUPAC_NAME>
(7R,8R,9S,10R,13S,14S)-7-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(7R,8R,9S,10R,13S,14S)-7-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7R,8R,9S,10R,13S,14S)-7-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-quinone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15+,17-,18-,19-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
LFWLQMQUJQUZBD-TYHLISGHSA-N

>  <PUBCHEM_XLOGP3>
1.6

>  <PUBCHEM_EXACT_MASS>
302.188195

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H26O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
302.40794

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2=O)C(CC4=CC(=O)CCC34C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@@H](CC4=CC(=O)CC[C@]34C)O

>  <PUBCHEM_CACTVS_TPSA>
54.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.188195

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
10

>  <PUBCHEM_BONDANNOTATIONS>
11  1  6
4  23  5
5  24  6
6  25  6
7  18  5
8  19  5

$$$$
65550
  Marvin  02260917012D          

 10  9  0  0  1  0            999 V2000
    4.2365   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  7  2  1  1  0  0  0
  8  3  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
65550

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
104

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAIAAgQgAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAADKBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4R)-2,3,4,5-tetrahydroxypentanal

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4R)-2,3,4,5-tetrahydroxypentanal

>  <PUBCHEM_IUPAC_NAME>
(2S,3S,4R)-2,3,4,5-tetrahydroxypentanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4R)-2,3,4,5-tetrahydroxypentanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4R)-2,3,4,5-tetrahydroxyvaleraldehyde

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
PYMYPHUHKUWMLA-UOWFLXDJSA-N

>  <PUBCHEM_XLOGP3>
-2.3

>  <PUBCHEM_EXACT_MASS>
150.052823

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H10O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
150.1299

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(C=O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H]([C@@H]([C@@H](C=O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
98

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
150.052823

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_BONDANNOTATIONS>
6  1  5
7  2  5
8  3  6

$$$$
65553
  Marvin  02260917012D          

 25 28  0  0  1  0            999 V2000
    4.3979    0.6429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -2.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0274    1.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419    2.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124   -0.5947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8269   -1.0072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5414   -0.5947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5414    0.2303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3617   -1.0129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3550   -1.8722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1124    0.2303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269    0.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -1.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220    0.4817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3220   -0.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992   -2.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035   -0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -0.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    1.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680   -0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149   -0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -1.8781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5783    1.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856    1.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
 23  2  1  6  0  0  0
  3 24  2  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  1  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  1  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  1  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  1  1  0  0  0
 10 16  1  0  0  0  0
 10 19  1  6  0  0  0
 11 12  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  1  0  0  0
 15 17  1  0  0  0  0
 18 22  1  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
65553

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
548

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgAIAIAQAAIAAAAAAAAAAAFAAAAAEBIAAAAAQAAEAAAAAAGIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-3,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-ethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
1-[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-3,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone

>  <PUBCHEM_IUPAC_NAME>
1-[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-3,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-3,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-ethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-3,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-ethanone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-17,19,22-24H,3-11H2,1-2H3/t12-,13-,14+,15+,16-,17+,19-,20+,21+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
RHQQHZQUAMFINJ-DTDWNVJFSA-N

>  <PUBCHEM_XLOGP3_AA>
2.9

>  <PUBCHEM_EXACT_MASS>
350.24571

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H34O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
350.49226

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(CC1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O)O

>  <PUBCHEM_CACTVS_TPSA>
77.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.24571

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
4

>  <PUBCHEM_BONDANNOTATIONS>
11  1  5
10  29  5
14  24  5
23  2  6
5  26  6
6  27  5
7  28  6
8  20  5
9  21  5

$$$$
65554
  Marvin  02260917012D          

 26 29  0  0  1  0            999 V2000
    6.6263    1.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9696    1.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993   -0.3249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3849   -0.7374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993    0.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.3249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9196   -0.7431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799    0.7515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9130   -1.6024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799   -0.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    0.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  2 18  2  0  0  0  0
  3 24  2  0  0  0  0
  4 25  2  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  1  0  0  0
  7  9  1  0  0  0  0
  7 14  1  6  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  1  0  0  0
  9 10  1  0  0  0  0
  9 18  1  1  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 22  1  1  0  0  0
 11 16  1  0  0  0  0
 11 24  1  1  0  0  0
 12 17  1  0  0  0  0
 12 21  1  6  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 19 23  1  0  0  0  0
 21 25  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
65554

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
671

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAAD0SggAICAAAAAgAIAIAQAAIAAAAAAAAAAAFAAAAAEBIAAAAAQAAFAAAAAAGKyvCvgAAAAAAAAACAAAQAACAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(5R,8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
(5R,8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione

>  <PUBCHEM_IUPAC_NAME>
(5R,8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5R,8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5R,8S,9S,10S,13S,14S,17R)-17-glycoloyl-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-quinone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-15,18,22,26H,3-11H2,1-2H3/t12-,14+,15+,18-,19+,20+,21+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
YCLWEYIBFOLMEM-FNLRALKVSA-N

>  <PUBCHEM_XLOGP3_AA>
1.8

>  <PUBCHEM_EXACT_MASS>
362.209324

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H30O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
362.4599

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)CC1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C

>  <PUBCHEM_CACTVS_TPSA>
91.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.209324

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
26

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
27

>  <PUBCHEM_BONDANNOTATIONS>
11  1  6
10  22  5
12  30  5
6  27  6
7  28  5
8  20  5
9  29  6

$$$$
66085
  Marvin  02260917012D          

 11 10  0  0  0  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
66085

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
104

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACADBgAQACABAAgAIAACQCAAAAAAAAAAAAIEAAAAAABIAgAAAQAAEEAAAAAGYyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
8-aminooctanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
8-aminooctanoic acid

>  <PUBCHEM_IUPAC_NAME>
8-aminooctanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-azanyloctanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-aminocaprylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11)

>  <PUBCHEM_NIST_INCHIKEY>
UQXNEWQGGVUVQA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-2.6

>  <PUBCHEM_EXACT_MASS>
159.125929

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H17NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
159.22608

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CCCC(=O)O)CCCN

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CCCC(=O)O)CCCN

>  <PUBCHEM_CACTVS_TPSA>
63.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
159.125929

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
66308
  Marvin  02260917012D          

 10  9  0  0  1  0            999 V2000
    4.2365   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  7  2  1  1  0  0  0
  8  3  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
66308

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
104

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAIAAgQgAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAADKBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal

>  <PUBCHEM_IUPAC_NAME>
(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4R)-2,3,4,5-tetrahydroxyvaleraldehyde

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
PYMYPHUHKUWMLA-WDCZJNDASA-N

>  <PUBCHEM_XLOGP3>
-2.3

>  <PUBCHEM_EXACT_MASS>
150.052823

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H10O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
150.1299

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(C=O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H]([C@H]([C@@H](C=O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
98

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
150.052823

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_BONDANNOTATIONS>
6  1  6
7  2  5
8  3  6

$$$$
66868
  Marvin  02260917012D          

 24 28  0  0  0  0            999 V2000
    4.1519   -1.1422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3894   -0.0138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130   -0.0138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1243    1.1146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127   -1.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8847   -0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4911   -1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8571    0.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377   -1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644   -2.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6558   -0.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7394   -2.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6558    0.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937   -1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6101    1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127    1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4636    1.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662    1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480   -0.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368    2.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480    0.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7118    2.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 16  2  0  0  0  0
  3 18  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 20  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
66868

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
403

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7gAAAAAAAAAAAAAAAAAAAAWLFiwAAAAAAAAAAAAAB/gAAHAAQAAAACAiBFgAwwLLJkACgASRiRACCgCAhAiAImSAwZJgIIOLA0dGEJAhgkADIyAcQgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
21,22-dihydroporphyrin

>  <PUBCHEM_IUPAC_CAS_NAME>
21,22-dihydroporphyrin

>  <PUBCHEM_IUPAC_NAME>
21,22-dihydroporphyrin

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
21,22-dihydroporphyrin

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
21,22-dihydroporphine

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C20H14N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-12,21-22H

>  <PUBCHEM_NIST_INCHIKEY>
JZRYQZJSTWVBBD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.9

>  <PUBCHEM_EXACT_MASS>
310.121846

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H14N4

>  <PUBCHEM_MOLECULAR_WEIGHT>
310.35196

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=CC3=CC=C(N3)C=C4C=CC(=N4)C=C5C=CC(=N5)C=C1N2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=CC3=CC=C(N3)C=C4C=CC(=N4)C=C5C=CC(=N5)C=C1N2

>  <PUBCHEM_CACTVS_TPSA>
57.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.121846

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
1  5  8
1  7  8
10  12  8
11  13  8
14  16  8
15  17  8
18  20  8
19  20  8
2  6  8
2  8  8
3  16  8
3  18  8
4  17  8
4  19  8
5  10  8
5  9  8
6  11  8
6  9  8
7  12  8
7  14  8
8  13  8
8  15  8

$$$$
67069
  Marvin  02260917012D          

 11 11  0  0  0  0            999 V2000
    4.5080    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
67069

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
147

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADAiBmAQyyILAAgCIAiTSSACCAAAlAgAIiIEIbMgIJjrAlZGEcYhm0AFI2ceYyCCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(methylamino)benzoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(methylamino)benzoic acid

>  <PUBCHEM_IUPAC_NAME>
2-(methylamino)benzoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(methylamino)benzoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(methylamino)benzoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)

>  <PUBCHEM_NIST_INCHIKEY>
WVMBPWMAQDVZCM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2

>  <PUBCHEM_EXACT_MASS>
151.063329

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H9NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
151.16256

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CNC1=CC=CC=C1C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CNC1=CC=CC=C1C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
49.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
151.063329

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
4  5  8
4  6  8
5  7  8
6  8  8
7  9  8
8  9  8

$$$$
67678
  Marvin  02260917012D          

 14 13  0  0  1  0            999 V2000
    3.7935    0.5404    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2846    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.9347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.7779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0791   -1.5222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5080    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  9  7  1  6  0  0  0
 10  8  1  6  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
67678

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
192

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjOABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASACABAAgAIAACQCAAAAAAAAAAAAIGAAAACAAAAAAAAQAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-amino-3-[(2R)-2-amino-3-hydroxy-3-oxo-propyl]disulfanyl-propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-amino-3-[(2R)-2-amino-3-hydroxy-3-oxopropyl]disulfanylpropanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2R)-2-amino-3-[(2R)-2-amino-3-hydroxy-3-oxopropyl]disulfanylpropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-azanyl-3-[(2R)-2-azanyl-3-hydroxy-3-oxo-propyl]disulfanyl-propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-amino-3-[(2R)-2-amino-3-hydroxy-3-keto-propyl]disulfanyl-propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
LEVWYRKDKASIDU-IMJSIDKUSA-N

>  <PUBCHEM_XLOGP3_AA>
-6.3

>  <PUBCHEM_EXACT_MASS>
240.023848

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12N2O4S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
240.30048

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)N)SSCC(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
127

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
240.023848

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
9  7  6
10  8  6

$$$$
67701
  Marvin  02260917012D          

  9  8  0  0  0  0            999 V2000
    2.3645   -1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
67701

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
128

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACADBgAQBCAJAAgAoAACQLAAAAAEAAAAAAAEAAAAAAAgAAAAAQAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-guanidinopropanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-guanidinopropanoic acid

>  <PUBCHEM_IUPAC_NAME>
3-(diaminomethylideneamino)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[bis(azanyl)methylideneamino]propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-guanidinopropionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)

>  <PUBCHEM_NIST_INCHIKEY>
KMXXSJLYVJEBHI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.8

>  <PUBCHEM_EXACT_MASS>
131.069477

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H9N3O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
131.13316

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CN=C(N)N)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CN=C(N)N)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
102

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
131.069477

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

$$$$
68144
  Marvin  02260917012D          

 14 14  0  0  0  0            999 V2000
    3.7934   -0.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.7755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
68144

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
209

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADADBmAQwCILAAgCIAiHSGAACAAAgAAAIiIGIAIgKIDKAlTGEIAAglgCYiAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2-phenylacetyl)amino]acetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[(1-oxo-2-phenylethyl)amino]acetic acid

>  <PUBCHEM_IUPAC_NAME>
2-[(2-phenylacetyl)amino]acetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-phenylethanoylamino)ethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2-phenylacetyl)amino]acetic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)

>  <PUBCHEM_NIST_INCHIKEY>
UTYVDVLMYQPLQB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.7

>  <PUBCHEM_EXACT_MASS>
193.073893

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H11NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
193.19924

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC(=O)NCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CC(=O)NCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
66.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
193.073893

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  13  8
6  8  8
6  9  8
8  11  8
9  12  8

$$$$
68150
  Marvin  02260917012D          

 16 15  0  0  0  0            999 V2000
    9.5094   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  2  3  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  3  0  0  0
 10 11  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
68150

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
289

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADACggAICAAAAAACIAihSgAAAAAAgAAAACAAAAEgAAAIAAQAAAAAAgAAIAQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,7,11-trimethyldodeca-2,6,10-trienal

>  <PUBCHEM_IUPAC_CAS_NAME>
3,7,11-trimethyldodeca-2,6,10-trienal

>  <PUBCHEM_IUPAC_NAME>
3,7,11-trimethyldodeca-2,6,10-trienal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,7,11-trimethyldodeca-2,6,10-trienal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,7,11-trimethyldodeca-2,6,10-trienal

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3

>  <PUBCHEM_NIST_INCHIKEY>
YHRUHBBTQZKMEX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.9

>  <PUBCHEM_EXACT_MASS>
220.182715

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H24O

>  <PUBCHEM_MOLECULAR_WEIGHT>
220.35046

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CCCC(=CC=O)C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCCC(=CCCC(=CC=O)C)C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.182715

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
3  7  1
9  13  1

$$$$
68152
  Marvin  02260917012D          

  6  5  0  0  0  0            999 V2000
    4.9509    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
68152

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
50

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAIACAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAEAQAAAAAQAABIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxypropanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxypropanoic acid

>  <PUBCHEM_IUPAC_NAME>
3-hydroxypropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-hydroxypropanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxypropionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)

>  <PUBCHEM_NIST_INCHIKEY>
ALRHLSYJTWAHJZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1

>  <PUBCHEM_EXACT_MASS>
90.031694

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H6O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
90.07794

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CO)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CO)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
90.031694

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
68368
  Marvin  02260917012D          

 18 20  0  0  1  0            999 V2000
    4.9011    0.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    0.5566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648    2.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3240    1.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.8974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -2.2253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -1.9739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    0.5551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1160   -0.1132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1183    1.2217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9025    0.9655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5709    1.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -1.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  9  2  1  6  0  0  0
 11  3  1  6  0  0  0
  4 13  1  0  0  0  0
 10  5  1  1  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
  6 16  1  0  0  0  0
  7 14  2  0  0  0  0
  7 18  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
68368

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
308

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAACAAACBzhlwYt8L8MFgCgARZnZACAgC0REqABUCA4dBCDWIJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-purin-9-yl-tetrahydrofuran-3,4-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(9-purinyl)tetrahydrofuran-3,4-diol

>  <PUBCHEM_IUPAC_NAME>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-purin-9-yloxolane-3,4-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-purin-9-yl-oxolane-3,4-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S,4R,5R)-2-methylol-5-purin-9-yl-tetrahydrofuran-3,4-diol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7-,8-,10-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
MRWXACSTFXYYMV-FDDDBJFASA-N

>  <PUBCHEM_XLOGP3>
-0.7

>  <PUBCHEM_EXACT_MASS>
252.085855

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H12N4O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
252.22668

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

>  <PUBCHEM_CACTVS_TPSA>
114

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.085855

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
12  13  5
14  16  8
16  17  8
9  2  6
11  3  6
10  5  5
5  14  8
5  15  8
6  15  8
6  16  8
7  14  8
7  18  8
8  17  8
8  18  8

$$$$
68490
  Marvin  02260917012D          

 10 10  0  0  0  0            999 V2000
    3.0790    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
68490

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
114

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIwAIAAAgCIAqBSAAICAAAkAAAIiAFAAMgIMDKAFRCAYQAkwAEIiYeIyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-1-phenyl-ethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-1-phenylethanone

>  <PUBCHEM_IUPAC_NAME>
2-hydroxy-1-phenylethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxy-1-phenyl-ethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-1-phenyl-ethanone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2

>  <PUBCHEM_NIST_INCHIKEY>
ZWVHTXAYIKBMEE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.1

>  <PUBCHEM_EXACT_MASS>
136.05243

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H8O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
136.14792

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(=O)CO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(=O)CO

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
136.05243

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
3  5  8
3  6  8
5  8  8
6  9  8
8  10  8
9  10  8

$$$$
68499
  Marvin  02260917012D          

 13 13  0  0  0  0            999 V2000
    1.6500    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  9 11  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
68499

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
206

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAQCAAADADBmgQ8iJLIEgCoAjH3XACCgCA1AiAI2KG4ZNgKIPrA1bGEIYhghgDYycYYAQAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(pyridine-3-carbonylamino)acetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[[oxo(3-pyridyl)methyl]amino]acetic acid

>  <PUBCHEM_IUPAC_NAME>
2-(pyridine-3-carbonylamino)acetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(pyridin-3-ylcarbonylamino)ethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(pyridine-3-carbonylamino)acetic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)

>  <PUBCHEM_NIST_INCHIKEY>
ZBSGKPYXQINNGF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.4

>  <PUBCHEM_EXACT_MASS>
180.053492

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H8N2O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.16072

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CN=C1)C(=O)NCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CN=C1)C(=O)NCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
79.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.053492

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
11  13  8
5  10  8
5  13  8
6  10  8
6  9  8
9  11  8

$$$$
68570
  Marvin  02260917012D          

 20 23  0  0  1  0            999 V2000
    7.5784    1.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -1.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    0.7075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5414   -0.1176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269   -0.5301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1125   -0.1176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3220    0.9589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8269    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220   -0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125    0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035    0.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -1.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    1.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617   -0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -1.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -1.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  6 10  1  0  0  0  0
  6 14  1  1  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
68570

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
382

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgINiKCERKAcAAkwBEImAeAwPAPoAABAAAQAADAAAYAACAAAIAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

>  <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
VOXZDWNPVJITMN-SFFUCWETSA-N

>  <PUBCHEM_XLOGP3>
4

>  <PUBCHEM_EXACT_MASS>
272.17763

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H24O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
272.38196

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=C3C=CC(=C4)O

>  <PUBCHEM_CACTVS_TPSA>
40.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.17763

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
9

>  <PUBCHEM_BONDANNOTATIONS>
7  1  6
14  16  8
14  17  8
16  18  8
17  19  8
18  20  8
19  20  8
3  13  5
4  21  6
5  22  5
6  23  6

$$$$
68841
  Marvin  02260917012D          

 11 10  0  0  1  0            999 V2000
    2.8075   -0.3341    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -1.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  2  0  0  0  0
  2 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 11  2  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
68841

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
186

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBCOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCCAACCjhgAYACABAAxAIQACQCIAAAAAAAAAAAIGAAAACAAQAAAAAQAABMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-phosphonooxy-propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-phosphonooxypropanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-phosphonooxypropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-3-phosphonooxy-propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-phosphonooxy-propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
BZQFBWGGLXLEPQ-REOHCLBHSA-N

>  <PUBCHEM_XLOGP3_AA>
-5.1

>  <PUBCHEM_EXACT_MASS>
185.008924

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H8NO6P

>  <PUBCHEM_MOLECULAR_WEIGHT>
185.072481

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)N)OP(=O)(O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H](C(=O)O)N)OP(=O)(O)O

>  <PUBCHEM_CACTVS_TPSA>
130

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
185.008924

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
9  8  6

$$$$
69114
  Marvin  02260917012D          

 10 10  0  0  0  0            999 V2000
    2.3645   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
69114

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
239

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQCAAADADBgAQACALAAgCIAiHWWACAAAAAAgAICIEIAEAIBAwIAQAEUAACIgAAkYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-oxo-1H-pyridine-3-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-oxo-1H-pyridine-3-carboxylic acid

>  <PUBCHEM_IUPAC_NAME>
2-oxo-1H-pyridine-3-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-oxo-1H-pyridine-3-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-keto-1H-pyridine-3-carboxylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H5NO3/c8-5-4(6(9)10)2-1-3-7-5/h1-3H,(H,7,8)(H,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
UEYQJQVBUVAELZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.5

>  <PUBCHEM_EXACT_MASS>
139.026943

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H5NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
139.1088

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CNC(=O)C(=C1)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CNC(=O)C(=C1)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
66.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
139.026943

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
4  6  8
4  9  8
5  6  8
5  7  8
7  8  8
8  9  8

$$$$
69141
  Marvin  02260917012D          

 11 12  0  0  0  0            999 V2000
    2.3643    1.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.9817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162   -1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637    0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637   -0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
69141

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
198

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByIAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQAAAADAzBmAQwwILAAACIAqRWQACCAAAlAgAIiIEIZMgIIDrAlZGEIYhgkABIyccYiICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1H-quinolin-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
1H-quinolin-4-one

>  <PUBCHEM_IUPAC_NAME>
1H-quinolin-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1H-quinolin-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-quinolone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)

>  <PUBCHEM_NIST_INCHIKEY>
PMZDQRJGMBOQBF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.6

>  <PUBCHEM_EXACT_MASS>
145.052764

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H7NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
145.15798

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)C=CN2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)C=CN2

>  <PUBCHEM_CACTVS_TPSA>
29.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
145.052764

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
2  4  8
2  9  8
3  4  8
3  5  8
3  6  8
4  7  8
5  8  8
6  10  8
7  11  8
8  9  8

$$$$
69217
  Marvin  02260917012D          

  8  8  0  0  0  0            999 V2000
    1.6501   -0.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544   -0.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    0.5568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -0.7128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897    0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348   -0.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697   -0.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998    1.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
69217

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
143

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQAAAAAADBgAQDAAPAAAAIAAEQEAAAAAAAAAAAAACIAACAQAAAACAQAAAIFyIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methylimidazolidine-2,4-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
1-methylimidazolidine-2,4-dione

>  <PUBCHEM_IUPAC_NAME>
1-methylimidazolidine-2,4-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methylimidazolidine-2,4-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methylhydantoin

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)

>  <PUBCHEM_NIST_INCHIKEY>
RHYBFKMFHLPQPH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.9

>  <PUBCHEM_EXACT_MASS>
114.042927

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H6N2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
114.10264

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CC(=O)NC1=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CC(=O)NC1=O

>  <PUBCHEM_CACTVS_TPSA>
49.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
114.042927

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

$$$$
69221
  Marvin  02260917012D          

  6  5  0  0  0  0            999 V2000
    2.3645    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
69221

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
52.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAAAADBgAYCCABABAAIAACQCAAAAAAAAAAAAICAAAACAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-aminoacetate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-aminoacetic acid methyl ester

>  <PUBCHEM_IUPAC_NAME>
methyl 2-aminoacetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-azanylethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminoacetic acid methyl ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H7NO2/c1-6-3(5)2-4/h2,4H2,1H3

>  <PUBCHEM_NIST_INCHIKEY>
KQSSATDQUYCRGS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.8

>  <PUBCHEM_EXACT_MASS>
89.047678

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H7NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
89.09318

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)CN

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)CN

>  <PUBCHEM_CACTVS_TPSA>
52.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
89.047678

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
69382
  Marvin  02260917012D          

 16 15  0  0  1  0            999 V2000
    3.7935   -0.0784    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.3341    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.5534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.8092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224    2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
 11  7  1  6  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
69382

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
216

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASACABAAgAIAACQCAAAAAAAAAAAAIGAAAACABAAAAAAQAAEEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-4-(3-amino-4-hydroxy-4-oxo-butyl)disulfanyl-butanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-4-(3-amino-4-hydroxy-4-oxobutyl)disulfanylbutanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-4-(3-amino-4-hydroxy-4-oxobutyl)disulfanylbutanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-4-(3-azanyl-4-hydroxy-4-oxo-butyl)disulfanyl-butanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-4-(3-amino-4-hydroxy-4-keto-butyl)disulfanyl-butyric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6?/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
ZTVZLYBCZNMWCF-ZBHICJROSA-N

>  <PUBCHEM_XLOGP3_AA>
-5.6

>  <PUBCHEM_EXACT_MASS>
268.055148

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H16N2O4S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
268.35364

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CSSCCC(C(=O)O)N)C(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CSSCCC(C(=O)O)N)[C@@H](C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
127

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
268.055148

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
12  22  3
11  7  6

$$$$
69507
  Marvin  02260917012D          

 16 15  0  0  1  0            999 V2000
    2.8075   -0.2063    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
 11  2  1  6  0  0  0
 12  3  1  1  0  0  0
  4 14  1  0  0  0  0
 13  5  1  6  0  0  0
  6 15  2  0  0  0  0
  7 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
69507

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
273

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgPAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACBSggAIAAAAAAxAIQIAQAIIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKZAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxo-hexyl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxo-hexyl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-keto-hexyl] dihydrogen phosphate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
GSXOAOHZAIYLCY-HSUXUTPPSA-N

>  <PUBCHEM_XLOGP3_AA>
-4.3

>  <PUBCHEM_EXACT_MASS>
260.029719

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H13O9P

>  <PUBCHEM_MOLECULAR_WEIGHT>
260.135781

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(C(=O)CO)O)O)O)OP(=O)(O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O

>  <PUBCHEM_CACTVS_TPSA>
165

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
260.029719

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
10

>  <PUBCHEM_BONDANNOTATIONS>
11  2  6
12  3  5
13  5  6

$$$$
69602
  Marvin  02260917012D          

 11 11  0  0  0  0            999 V2000
    5.6088    1.1988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1672   -0.1602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174   -0.6873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    0.5823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695   -0.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826    0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849   -0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    0.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7803    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5650    0.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
69602

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
138

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjIAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQAAAACAjBlgQvkBbJkACoARV3dAAAgC2xEqABUYA4cAiAaABAyQEUAAAIFgLAQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(1H-imidazol-5-yl)ethyl]acetamide

>  <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(1H-imidazol-5-yl)ethyl]acetamide

>  <PUBCHEM_IUPAC_NAME>
N-[2-(1H-imidazol-5-yl)ethyl]acetamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(1H-imidazol-5-yl)ethyl]ethanamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(1H-imidazol-5-yl)ethyl]acetamide

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)

>  <PUBCHEM_NIST_INCHIKEY>
XJWPISBUKWZALE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.4

>  <PUBCHEM_EXACT_MASS>
153.090212

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H11N3O

>  <PUBCHEM_MOLECULAR_WEIGHT>
153.18174

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NCCC1=CN=CN1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NCCC1=CN=CN1

>  <PUBCHEM_CACTVS_TPSA>
57.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
153.090212

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
4

>  <PUBCHEM_BONDANNOTATIONS>
3  10  8
3  7  8
4  10  8
4  8  8
7  8  8

$$$$
69867
  Marvin  02260917012D          

 12 13  0  0  0  0            999 V2000
    4.9232    1.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650    1.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.1411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    0.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
69867

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
193

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADAjBngQ8yPLJkgCoAzT3TACCgCA1AiAI2aE4bNgIJvrAlZGEcYhm0AHI2ce8yOCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1H-indole-3-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
1H-indole-3-carboxylic acid

>  <PUBCHEM_IUPAC_NAME>
1H-indole-3-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1H-indole-3-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1H-indole-3-carboxylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)

>  <PUBCHEM_NIST_INCHIKEY>
KMAKOBLIOCQGJP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2

>  <PUBCHEM_EXACT_MASS>
161.047678

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H7NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
161.15738

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
53.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
161.047678

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
3  5  8
3  7  8
4  5  8
4  6  8
4  8  8
5  9  8
6  7  8
8  10  8
9  11  8

$$$$
70652
  Marvin  02260917012D          

 14 14  0  0  1  0            999 V2000
    3.7934    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.5404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.9529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  1  0  0  0  0
  6  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
70652

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
188

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCzBmAYyDoBABgCIAiDSCAACAAAgIAAIiIGGCIgKJjKCkROBcAAk0BEImAeYyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME>
methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (2S)-2-azanyl-3-(4-hydroxyphenyl)propanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-(4-hydroxyphenyl)propionic acid methyl ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/t9-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
MWZPENIJLUWBSY-VIFPVBQESA-N

>  <PUBCHEM_XLOGP3>
0.3

>  <PUBCHEM_EXACT_MASS>
195.089543

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H13NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
195.21512

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C(CC1=CC=C(C=C1)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)[C@H](CC1=CC=C(C=C1)O)N

>  <PUBCHEM_CACTVS_TPSA>
72.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
195.089543

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  13  8
6  4  5
7  8  8
7  9  8
8  11  8
9  12  8

$$$$
70912
  Marvin  02260917012D          

 12 11  0  0  1  0            999 V2000
    2.0930    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  7  4  1  1  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
70912

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
177

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADSjBgAQCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACABIAgCAEQAAEFgCQAACIAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-acetamido-4-methyl-pentanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-acetamido-4-methylpentanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-acetamido-4-methylpentanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-acetamido-4-methyl-pentanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-acetamido-4-methyl-valeric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
WXNXCEHXYPACJF-ZETCQYMHSA-N

>  <PUBCHEM_XLOGP3>
0.5

>  <PUBCHEM_EXACT_MASS>
173.105193

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H15NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
173.2096

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(C(=O)O)NC(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C[C@@H](C(=O)O)NC(=O)C

>  <PUBCHEM_CACTVS_TPSA>
66.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
173.105193

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
7  4  5

$$$$
70914
  Marvin  02260917012D          

 13 12  0  0  1  0            999 V2000
    2.0930    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  7  6  1  1  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
70914

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
225

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACABIAgCAEQAAEFgCQAACsJgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-acetamidopentanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-acetamidopentanedioic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-acetamidopentanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-acetamidopentanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-acetamidoglutaric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
RFMMMVDNIPUKGG-YFKPBYRVSA-N

>  <PUBCHEM_XLOGP3>
-1.8

>  <PUBCHEM_EXACT_MASS>
189.063722

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H11NO5

>  <PUBCHEM_MOLECULAR_WEIGHT>
189.16594

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC(CCC(=O)O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N[C@@H](CCC(=O)O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
104

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
189.063722

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
7  6  5

$$$$
70949
  Marvin  02260917012D          

 10 10  0  0  0  0            999 V2000
    2.0930    0.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
70949

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
124

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIwBoAAAgCIAihSgAACAAAkIAAIiAEGCMgIJjaCFRKAcUAk4BEImYfKyDCOAQABAAAIAAACAAIAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,5-dihydroxybenzaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
2,5-dihydroxybenzaldehyde

>  <PUBCHEM_IUPAC_NAME>
2,5-dihydroxybenzaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,5-dihydroxybenzaldehyde

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,5-dihydroxybenzaldehyde

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H

>  <PUBCHEM_NIST_INCHIKEY>
CLFRCXCBWIQVRN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.2

>  <PUBCHEM_EXACT_MASS>
138.031694

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H6O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
138.12074

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1O)C=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1O)C=O)O

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
138.031694

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
9

>  <PUBCHEM_BONDANNOTATIONS>
4  5  8
4  6  8
5  8  8
6  7  8
7  9  8
8  9  8

$$$$
72276
  Marvin  02260917012D          

 21 23  0  0  1  0            999 V2000
    5.6654    0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -1.0144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9508   -0.1894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6654   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  7  2  1  1  0  0  0
  3 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
72276

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
364

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIwBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNNyKGMRqCeCGlwBULuAfA4PwOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol

>  <PUBCHEM_IUPAC_NAME>
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
PFTAWBLQPZVEMU-UKRRQHHQSA-N

>  <PUBCHEM_XLOGP3>
0.4

>  <PUBCHEM_EXACT_MASS>
290.079038

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H14O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
290.26806

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
110

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.079038

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
90

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  13  8
11  14  8
12  15  8
12  16  8
13  17  8
14  18  8
15  19  8
16  20  8
17  18  8
19  21  8
7  2  5
20  21  8
8  12  5

$$$$
72277
  Marvin  02260917012D          

 22 24  0  0  1  0            999 V2000
    5.2223    0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.0144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5079   -0.1894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2223   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743   -1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  8  2  1  1  0  0  0
  3 14  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  1  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
72277

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
380

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIwBoAABgCAAiBCAAACCAAgIAAAiAAGiIgNNyKGMRqCeCGlwBULuAfA4PwOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R)-2-(3,4,5-trihydroxyphenyl)chromane-3,5,7-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R)-2-(3,4,5-trihydroxyphenyl)chromane-3,5,7-triol

>  <PUBCHEM_IUPAC_NAME>
(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R)-2-(3,4,5-trihydroxyphenyl)chromane-3,5,7-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
XMOCLSLCDHWDHP-IUODEOHRSA-N

>  <PUBCHEM_XLOGP3>
0

>  <PUBCHEM_EXACT_MASS>
306.073953

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H14O7

>  <PUBCHEM_MOLECULAR_WEIGHT>
306.26746

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
131

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
306.073953

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
99

>  <PUBCHEM_BONDANNOTATIONS>
11  13  8
11  14  8
12  16  8
12  17  8
13  15  8
14  18  8
15  19  8
16  21  8
17  20  8
18  19  8
8  2  5
20  22  8
21  22  8
9  12  5

$$$$
72886
  Marvin  02260917012D          

 10  9  0  0  1  0            999 V2000
    4.9509   -0.0784    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634    0.6361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384   -0.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  9  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
72886

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
214

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCOABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASACABAAoIIAACQCHBAAAAAAAAAAIGAAAACAAAAAAAAQAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-amino-3-sulfo-propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-amino-3-sulfopropanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2R)-2-amino-3-sulfopropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-azanyl-3-sulfo-propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-amino-3-sulfo-propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
XVOYSCVBGLVSOL-REOHCLBHSA-N

>  <PUBCHEM_XLOGP3_AA>
-4.5

>  <PUBCHEM_EXACT_MASS>
169.004493

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H7NO5S

>  <PUBCHEM_MOLECULAR_WEIGHT>
169.15638

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)N)S(=O)(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H](C(=O)O)N)S(=O)(=O)O

>  <PUBCHEM_CACTVS_TPSA>
118

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
169.004493

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
9  7  6

$$$$
72924
  Marvin  02260917012D          

 10 10  0  0  0  0            999 V2000
    4.5080    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
72924

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
239

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQCAAADADBgAQACALAAgCIAiHWWACAAAAgAAAICIEIAEgIBAAAAQAAQAAAUgAIkcIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
6-oxo-1H-pyridine-3-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
6-oxo-1H-pyridine-3-carboxylic acid

>  <PUBCHEM_IUPAC_NAME>
6-oxo-1H-pyridine-3-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-oxo-1H-pyridine-3-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-keto-1H-pyridine-3-carboxylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
BLHCMGRVFXRYRN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.5

>  <PUBCHEM_EXACT_MASS>
139.026943

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H5NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
139.1088

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=O)NC=C1C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=O)NC=C1C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
66.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
139.026943

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
4  6  8
4  9  8
5  6  8
5  7  8
7  8  8
8  9  8

$$$$
73064
  Marvin  02260917012D          

 10  9  0  0  0  0            999 V2000
    2.0930    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
73064

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
129

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAACQCAAAAAAAAAAAAIEAAAAAABoAAAAAQAAGEAAAAACIJgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-aminopentanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-aminopentanedioic acid

>  <PUBCHEM_IUPAC_NAME>
3-aminopentanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-azanylpentanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-aminoglutaric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H9NO4/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H,7,8)(H,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
BBJIPMIXTXKYLZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-3.9

>  <PUBCHEM_EXACT_MASS>
147.053158

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H9NO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
147.12926

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(CC(=O)O)N)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(CC(=O)O)N)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
101

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
147.053158

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
73160
  Marvin  02260917012D          

 21 23  0  0  1  0            999 V2000
    5.6654    0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -1.0144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9508   -0.1894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6654   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  7  2  1  1  0  0  0
  3 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
73160

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
364

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIwBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNNyKGMRqCeCGlwBULuAfA4PwOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol

>  <PUBCHEM_IUPAC_NAME>
(2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
PFTAWBLQPZVEMU-HIFRSBDPSA-N

>  <PUBCHEM_XLOGP3>
0.4

>  <PUBCHEM_EXACT_MASS>
290.079038

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H14O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
290.26806

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
110

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.079038

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
90

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  13  8
11  14  8
12  15  8
12  16  8
13  17  8
14  18  8
15  19  8
16  20  8
17  18  8
19  21  8
7  2  5
20  21  8
8  12  6

$$$$
73563
  Marvin  02260917012D          

 13 12  0  0  1  0            999 V2000
    4.2365    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  9  2  1  1  0  0  0
 10  3  1  6  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  2  0  0  0  0
 11  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
73563

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
175

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYACABAAgAIAACQCAAAAAAAAAAAAIGAAAADEBYAgAAAQAAHMAABAAH6fAVAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxy-hexanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5R)-2-azanyl-3,4,5,6-tetrahydroxy-hexanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxy-hexanoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
UFYKDFXCZBTLOO-TXICZTDVSA-N

>  <PUBCHEM_XLOGP3_AA>
-5.9

>  <PUBCHEM_EXACT_MASS>
195.074287

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H13NO6

>  <PUBCHEM_MOLECULAR_WEIGHT>
195.17052

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(C(C(=O)O)N)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H]([C@H]([C@@H]([C@H](C(=O)O)N)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
144

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
195.074287

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
8  1  5
9  2  5
10  3  6
11  7  5

$$$$
74300
  Marvin  02260917012D          

 13 12  0  0  0  0            999 V2000
    9.9524    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
74300

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
123

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAIACAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAEBIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
10-hydroxydecanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
10-hydroxydecanoic acid

>  <PUBCHEM_IUPAC_NAME>
10-hydroxydecanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10-hydroxydecanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
10-hydroxycapric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)

>  <PUBCHEM_NIST_INCHIKEY>
YJCJVMMDTBEITC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.5

>  <PUBCHEM_EXACT_MASS>
188.141245

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H20O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
188.264

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CCCCC(=O)O)CCCCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CCCCC(=O)O)CCCCO

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
188.141245

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
74318
  Marvin  02260917012D          

 14 16  0  0  0  0            999 V2000
    3.5859    1.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5859    0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2266   -0.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450   -0.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819   -0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898   -0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    0.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408    0.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -1.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473   -1.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5876   -0.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -0.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3326   -1.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390   -1.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
74318

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
191

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAGABQAAAGgAACAAADBSgmAIwAIAAAgCAAiBCAAACAAAgAAAIiAAACIgINiKAERCAcAAkwAEImAeAwOAOgAAAAAAQAAAAAAAAACAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
9H-fluoren-9-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
9H-fluoren-9-ol

>  <PUBCHEM_IUPAC_NAME>
9H-fluoren-9-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9H-fluoren-9-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9H-fluoren-9-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C13H10O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H

>  <PUBCHEM_NIST_INCHIKEY>
AFMVESZOYKHDBJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.4

>  <PUBCHEM_EXACT_MASS>
182.073165

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H10O

>  <PUBCHEM_MOLECULAR_WEIGHT>
182.2179

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(C3=CC=CC=C32)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(C3=CC=CC=C32)O

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.073165

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  13  8
12  14  8
3  5  8
3  7  8
4  6  8
4  8  8
5  9  8
6  10  8
7  11  8
8  12  8
9  13  8

$$$$
74563
  Marvin  02260917012D          

  8  7  0  0  0  0            999 V2000
    3.7935   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
74563

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
106

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACASAgAACCAAAAgAIAICQCAIAAAAAAAAAAAFAAAAAABIAAAAAQAAEAAAAAACIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-oxopentanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-oxopentanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-oxopentanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-oxopentanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ketovaleric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)

>  <PUBCHEM_NIST_INCHIKEY>
KDVFRMMRZOCFLS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.5

>  <PUBCHEM_EXACT_MASS>
116.047344

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H8O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
116.11522

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(=O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(=O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
54.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
116.047344

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

$$$$
74839
  Marvin  02260917012D          

 15 15  0  0  1  0            999 V2000
    4.5079    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3644    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3 11  2  0  0  0  0
  5  4  1  6  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
74839

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
234

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCjBmAQyCILAAgCIAiHSGAACAAAgAAAIiIGIAIgKIDKAkTGEYAAklgCYiAeYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-acetamido-3-phenyl-propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-acetamido-3-phenylpropanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-acetamido-3-phenylpropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-acetamido-3-phenyl-propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-acetamido-3-phenyl-propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
CBQJSKKFNMDLON-JTQLQIEISA-N

>  <PUBCHEM_XLOGP3>
0.6

>  <PUBCHEM_EXACT_MASS>
207.089543

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H13NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
207.22582

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC(CC1=CC=CC=C1)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
66.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
207.089543

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
10  13  8
12  14  8
13  14  8
5  4  6
7  10  8
7  9  8
9  12  8

$$$$
74840
  Marvin  02260917012D          

 19 19  0  0  1  0            999 V2000
    3.0791   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  8  5  1  1  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
74840

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
298

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADSjhmAYyCILABgCIAiDSGAACAAAgAAAIiIGICIkKJjKAsTiMcAAk1gEYqAeIwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-4-methyl-2-[[oxo(phenylmethoxy)methyl]amino]pentanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-(benzyloxycarbonylamino)-4-methyl-valeric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
USPFMEKVPDBMCG-LBPRGKRZSA-N

>  <PUBCHEM_XLOGP3_AA>
2.8

>  <PUBCHEM_EXACT_MASS>
265.131408

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H19NO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
265.30496

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(C(=O)O)NC(=O)OCC1=CC=CC=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C[C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1

>  <PUBCHEM_CACTVS_TPSA>
75.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
265.131408

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
8  5  5

$$$$
75546
  Marvin  02260917012D          

 27 26  0  0  0  0            999 V2000
    2.3645    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5108    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2253    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9398    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6542    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3688    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0832    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7977    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5122    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2 26  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
75546

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
288

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
23

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl tetracosanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
tetracosanoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME>
methyl tetracosanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl tetracosanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
lignoceric acid methyl ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C25H50O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27-2/h3-24H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
XUDJZDNUVZHSKZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
12.3

>  <PUBCHEM_EXACT_MASS>
382.381081

>  <PUBCHEM_MOLECULAR_FORMULA>
C25H50O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
382.6633

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.381081

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
27

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
75748
  Marvin  02260917012D          

 10  9  0  0  0  0            999 V2000
    2.0930    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
75748

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
147

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCAgAAACAAAAgCIACDSCAAAAAAgAAAIAAEAAAgAABQIAQAAQAAFoAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-allylpropanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-allylpropanedioic acid

>  <PUBCHEM_IUPAC_NAME>
2-prop-2-enylpropanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-prop-2-enylpropanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-allylmalonic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H8O4/c1-2-3-4(5(7)8)6(9)10/h2,4H,1,3H2,(H,7,8)(H,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
ZDZVKPXKLLLOOA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.6

>  <PUBCHEM_EXACT_MASS>
144.042259

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H8O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
144.12532

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCC(C(=O)O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCC(C(=O)O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
74.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
144.042259

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
76406
  Marvin  02260917012D          

  9  8  0  0  0  0            999 V2000
    2.0930   -0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
76406

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
121

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACADBgAQCCALAAgAIAAGQGAAAAAAAAAAAAIEIAAAAAAgAAAAEQAACFgCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-acetamidopropanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-acetamidopropanoic acid

>  <PUBCHEM_IUPAC_NAME>
3-acetamidopropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-acetamidopropanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-acetamidopropionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)

>  <PUBCHEM_NIST_INCHIKEY>
LJLLAWRMBZNPMO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1

>  <PUBCHEM_EXACT_MASS>
131.058243

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H9NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
131.12986

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NCCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NCCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
66.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
131.058243

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

$$$$
76957
  Marvin  02260917012D          

 14 14  0  0  1  0            999 V2000
    3.7934    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.5404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
76957

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
188

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCzBmAYyDoBABgCIAiDSCAACAAAgIAAIiIGGCIgKJjKCkROBcAAk0BEImAeYyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-amino-3-(4-hydroxyphenyl)propanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-(4-hydroxyphenyl)propanoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME>
methyl 2-amino-3-(4-hydroxyphenyl)propanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-azanyl-3-(4-hydroxyphenyl)propanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-(4-hydroxyphenyl)propionic acid methyl ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3

>  <PUBCHEM_NIST_INCHIKEY>
MWZPENIJLUWBSY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.3

>  <PUBCHEM_EXACT_MASS>
195.089543

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H13NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
195.21512

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C(CC1=CC=C(C=C1)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C(CC1=CC=C(C=C1)O)N

>  <PUBCHEM_CACTVS_TPSA>
72.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
195.089543

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  13  8
6  17  3
7  8  8
7  9  8
8  11  8
9  12  8

$$$$
77093
  Marvin  02260917012D          

 17 18  0  0  0  0            999 V2000
    2.0930    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
77093

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
261

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAwBoAAAgCIAqBSAAACAAAkIAAIiAEGCMgIJzaCFRKAcUAl4BUImYeI7OTOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
phenyl-(2,4,6-trihydroxyphenyl)methanone

>  <PUBCHEM_IUPAC_CAS_NAME>
phenyl-(2,4,6-trihydroxyphenyl)methanone

>  <PUBCHEM_IUPAC_NAME>
phenyl-(2,4,6-trihydroxyphenyl)methanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
phenyl-(2,4,6-trihydroxyphenyl)methanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
phenyl-(2,4,6-trihydroxyphenyl)methanone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C13H10O4/c14-9-6-10(15)12(11(16)7-9)13(17)8-4-2-1-3-5-8/h1-7,14-16H

>  <PUBCHEM_NIST_INCHIKEY>
CPEXFJVZFNYXGU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.8

>  <PUBCHEM_EXACT_MASS>
230.057909

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H10O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
230.2161

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2O)O)O

>  <PUBCHEM_CACTVS_TPSA>
77.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
230.057909

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
15

>  <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
13  15  8
14  16  8
15  17  8
16  17  8
5  8  8
5  9  8
7  13  8
7  14  8
8  10  8
9  11  8

$$$$
77341
  Marvin  02260917012D          

 13 14  0  0  0  0            999 V2000
    1.6499   -1.4579    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0788   -1.4579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    1.4294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -1.0455    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0788    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    1.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162   -0.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162    1.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637    0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637    1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    1.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
>  <PUBCHEM_COMPOUND_CID>
77341

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
202

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHAAEAAAADAjBHgQ8wPIYUAChAzRnRwCCgCAxAiAo2CA4ZJoIIOLA0dGEJAhggADIyAcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-nitroquinoline

>  <PUBCHEM_IUPAC_CAS_NAME>
4-nitroquinoline

>  <PUBCHEM_IUPAC_NAME>
4-nitroquinoline

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-nitroquinoline

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-nitroquinoline

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H6N2O2/c12-11(13)9-5-6-10-8-4-2-1-3-7(8)9/h1-6H

>  <PUBCHEM_NIST_INCHIKEY>
ZPVSFHWMXABGPU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.1

>  <PUBCHEM_EXACT_MASS>
174.042927

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H6N2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
174.15614

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CC=N2)[N+](=O)[O-]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CC=N2)[N+](=O)[O-]

>  <PUBCHEM_CACTVS_TPSA>
56

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
174.042927

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  12  8
3  13  8
3  6  8
5  6  8
5  7  8
5  8  8
6  9  8
7  10  8
8  11  8
9  12  8

$$$$
77743
  Marvin  02260917012D          

  6  5  0  0  0  0            999 V2000
    6.1122    0.0611    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839    0.0611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3481    0.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301    0.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660    0.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9943    0.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
77743

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
23.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAQQAAAACADFQASCAABAAAgAAAAAAAAAAAAAABAAAIAAAAAAAAAgAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methylsulfanylpropan-1-amine

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(methylthio)-1-propanamine

>  <PUBCHEM_IUPAC_NAME>
3-methylsulfanylpropan-1-amine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methylsulfanylpropan-1-amine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(methylthio)propylamine

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3

>  <PUBCHEM_NIST_INCHIKEY>
KKYSBGWCYXYOHA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.3

>  <PUBCHEM_EXACT_MASS>
105.06122

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H11NS

>  <PUBCHEM_MOLECULAR_WEIGHT>
105.20184

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CSCCCN

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CSCCCN

>  <PUBCHEM_CACTVS_TPSA>
26

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
105.06122

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
77982
  Marvin  02260917012D          

 14 13  0  0  1  0            999 V2000
    2.8075   -0.2063    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  2  0  0  0  0
 11  2  1  1  0  0  0
 10  3  1  6  0  0  0
  4 13  1  0  0  0  0
 12  5  1  1  0  0  0
  8 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
77982

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
224

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgPAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACBSggAIAAAAAAxAIQAgQgIIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAADKBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3R,4R)-2,3,4-trihydroxy-5-oxo-pentyl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3R,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
[(2R,3R,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3R,4R)-2,3,4-trihydroxy-5-oxo-pentyl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3R,4R)-2,3,4-trihydroxy-5-keto-pentyl] dihydrogen phosphate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
PPQRONHOSHZGFQ-LMVFSUKVSA-N

>  <PUBCHEM_XLOGP3>
-3.4

>  <PUBCHEM_EXACT_MASS>
230.019154

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H11O8P

>  <PUBCHEM_MOLECULAR_WEIGHT>
230.109801

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(C=O)O)O)O)OP(=O)(O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H]([C@H]([C@H](C=O)O)O)O)OP(=O)(O)O

>  <PUBCHEM_CACTVS_TPSA>
145

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
230.019154

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
8

>  <PUBCHEM_BONDANNOTATIONS>
11  2  5
10  3  6
12  5  5

$$$$
78092
  Marvin  02260917012D          

 11 12  0  0  0  0            999 V2000
    2.3643    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5306   -0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5306    0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781   -0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781    0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
78092

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
165

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAACRAAAAGgAAAAAADACgmAIwCIAABACIAiDSCAACAAAgAAAIiAEACIgIJjKANRiCMAAkwAEIqAeIzKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
isochroman-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3-isochromanone

>  <PUBCHEM_IUPAC_NAME>
1,4-dihydroisochromen-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,4-dihydroisochromen-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
isochroman-3-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2

>  <PUBCHEM_NIST_INCHIKEY>
ILHLUZUMRJQEAH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.3

>  <PUBCHEM_EXACT_MASS>
148.05243

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H8O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
148.15862

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2=CC=CC=C2COC1=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2=CC=CC=C2COC1=O

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
148.05243

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
3  4  8
3  7  8
4  8  8
7  10  8
8  11  8

$$$$
79019
  Marvin  02260917012D          

  7  6  0  0  1  0            999 V2000
    3.7935   -0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
79019

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
45.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADSjhgAYCAABAAgAAAAAAAAAAAAAAAAAAAIAAAAACEAAAAAAAQAAEEAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-methyl-butan-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-methyl-1-butanol

>  <PUBCHEM_IUPAC_NAME>
2-amino-3-methylbutan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-methyl-butan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-methyl-butan-1-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H13NO/c1-4(2)5(6)3-7/h4-5,7H,3,6H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
NWYYWIJOWOLJNR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0

>  <PUBCHEM_EXACT_MASS>
103.099714

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H13NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
103.16282

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(CO)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(CO)N

>  <PUBCHEM_CACTVS_TPSA>
46.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
103.099714

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
4  2  3

$$$$
79029
  Marvin  02260917012D          

 11 12  0  0  1  0            999 V2000
    4.4335    1.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3391   -0.4345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2806    0.8740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327   -1.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0412    0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937    0.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612   -0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277    0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5526    0.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
79029

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
161

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAASAAAAAkAAAABIAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

>  <PUBCHEM_IUPAC_NAME>
6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2

>  <PUBCHEM_NIST_INCHIKEY>
TWNIBLMWSKIRAT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.1

>  <PUBCHEM_EXACT_MASS>
162.052823

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H10O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
162.1406

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C(C(C(C(O1)O2)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2C(C(C(C(O1)O2)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
79.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
162.052823

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  1  3
7  3  3
8  4  3
9  5  3
6  11  3

$$$$
79101
  Marvin  02260917012D          

 12 12  0  0  1  0            999 V2000
    4.8728    1.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4312   -0.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076    0.5244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.5382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4750    1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201    1.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    1.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400    1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076   -0.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2596    0.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
79101

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
205

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACANAAgAIAAGQGAAAAAAAAAAAAIGIAAACQBIAgCAUQAAEBgCQAACYEQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-aminoacetyl)pyrrolidine-2-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(2-amino-1-oxoethyl)-2-pyrrolidinecarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
1-(2-aminoacetyl)pyrrolidine-2-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-azanylethanoyl)pyrrolidine-2-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-glycylproline

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)

>  <PUBCHEM_NIST_INCHIKEY>
KZNQNBZMBZJQJO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-3.1

>  <PUBCHEM_EXACT_MASS>
172.084792

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H12N2O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
172.18178

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(N(C1)C(=O)CN)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(N(C1)C(=O)CN)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
83.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.084792

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
6  11  3

$$$$
84571
  Marvin  02260917012D          

 23 24  0  0  1  0            999 V2000
    5.6655   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6655    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
 13  1  1  1  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
 14  4  1  1  0  0  0
 15  5  1  6  0  0  0
 17  6  1  1  0  0  0
 18  7  1  1  0  0  0
 20  8  1  6  0  0  0
 21  9  1  6  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 16 22  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  1  1  0  0  0
 20 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
84571

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
382

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
8

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)-3-tetrahydropyranyl]oxy]tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5R,6S)-2-methylol-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
GUBGYTABKSRVRQ-XLOQQCSPSA-N

>  <PUBCHEM_XLOGP3_AA>
-4.7

>  <PUBCHEM_EXACT_MASS>
342.116212

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O11

>  <PUBCHEM_MOLECULAR_WEIGHT>
342.29648

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
190

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.116212

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
12  1  6
13  1  5
16  22  5
19  23  5
14  4  5
15  5  6
17  6  5
18  7  5
20  8  6
21  9  6

$$$$
84951
  Marvin  02260917012D          

 20 19  0  0  1  0            999 V2000
    2.8075   -0.2063    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.2063    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6504   -0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8254    0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
 15  3  1  6  0  0  0
 16  4  1  1  0  0  0
 17  5  1  6  0  0  0
  6 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 19  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
84951

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
410

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

>  <PUBCHEM_CACTVS_HBOND_DONOR>
7

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgPAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACBSggAIAAAAAAxAIQIAQAIIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKZAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxy-hexyl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxy-hexyl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3R,4S)-2,3,4-trihydroxy-5-keto-6-phosphonooxy-hexyl] dihydrogen phosphate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
XPYBSIWDXQFNMH-UYFOZJQFSA-N

>  <PUBCHEM_XLOGP3_AA>
-5.4

>  <PUBCHEM_EXACT_MASS>
339.996049

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H14O12P2

>  <PUBCHEM_MOLECULAR_WEIGHT>
340.115682

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(C(=O)COP(=O)(O)O)O)O)O)OP(=O)(O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)OP(=O)(O)O

>  <PUBCHEM_CACTVS_TPSA>
211

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.996049

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_BONDANNOTATIONS>
15  3  6
16  4  5
17  5  6

$$$$
85782
  Marvin  02260917012D          

 13 13  0  0  1  0            999 V2000
    2.8075    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
85782

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
193

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIwDoAAAgCIAiDSCAICAAAgIAAIiAFGiIgJNjKCFRKAcAEkwBEJmAfI7LTOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4-dihydroxyphenyl)-2-hydroxy-acetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid

>  <PUBCHEM_IUPAC_NAME>
2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3,4-dihydroxyphenyl)-2-hydroxy-ethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dihydroxyphenyl)-2-hydroxy-acetic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)

>  <PUBCHEM_NIST_INCHIKEY>
RGHMISIYKIHAJW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.6

>  <PUBCHEM_EXACT_MASS>
184.037173

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H8O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
184.14612

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C(C(=O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C(C(=O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
98

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
184.037173

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
10

>  <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
7  6  3
6  8  8
6  9  8
8  10  8
9  11  8

$$$$
85881
  Marvin  02260917012D          

 28 31  0  0  1  0            999 V2000
    1.6500   -3.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994   -0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994   -1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849   -1.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704   -1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8800   -0.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849   -0.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704   -0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8800   -1.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -2.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3615   -0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6573   -3.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994    0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363    0.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9260   -0.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -3.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -1.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9436    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -2.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5853    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1998    1.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0071    1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2634    2.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0707    2.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7125    3.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
85881

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
579

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
17-(1,5-dimethylhexyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
17-(1,5-dimethylhexyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_NAME>
10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-(1,5-dimethylhexyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3

>  <PUBCHEM_NIST_INCHIKEY>
PESKGJQREUXSRR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
8.9

>  <PUBCHEM_EXACT_MASS>
386.354866

>  <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

>  <PUBCHEM_MOLECULAR_WEIGHT>
386.65354

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.354866

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
11  39  3
17  51  3
2  16  3
3  29  3
4  30  3
5  31  3
6  18  3
7  32  3

$$$$
87691
  Marvin  02260917012D          

 27 29  0  0  1  0            999 V2000
    5.6655    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4671   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -2.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.3341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799   -1.1592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1606   -0.0827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6421   -0.7466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1606   -1.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.0784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6655   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4169    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.3159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    2.5534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    2.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    1.3159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  1  0  0  0
 19  1  1  6  0  0  0
 16  2  1  0  0  0  0
  2 20  1  0  0  0  0
 14  3  1  1  0  0  0
 19  4  1  0  0  0  0
 24  4  1  0  0  0  0
 21  5  1  1  0  0  0
 22  6  1  6  0  0  0
  7 25  1  0  0  0  0
  7 27  1  0  0  0  0
 23  8  1  1  0  0  0
  9 25  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  6  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  1  0  0  0
 14 15  1  0  0  0  0
 17 20  2  0  0  0  0
 17 25  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  6  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
87691

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
580

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAYAAAAAkQAAAAAAAAEAAAAAAGgAACAAADRSwgAMCCAAABgCIAgDSCAAACAAgIAAAAAEAAEgRFBIAIQAiQAAFgAAHIIHI7PzOgAAAAAAAAAAAAAAAAAAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
(1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester

>  <PUBCHEM_IUPAC_NAME>
methyl (1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
AMBQHHVBBHTQBF-UOUCRYGSSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.4

>  <PUBCHEM_EXACT_MASS>
390.152597

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H26O10

>  <PUBCHEM_MOLECULAR_WEIGHT>
390.38234

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
155

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.152597

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
27

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
16  1  5
19  1  6
11  28  5
12  29  5
13  18  5
24  26  6
14  3  5
21  5  5
22  6  6
23  8  5

$$$$
88958
  Marvin  02260917012D          

 13 14  0  0  0  0            999 V2000
    2.0930   -0.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7361   -0.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7361    0.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171    0.5014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3236   -0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
88958

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
219

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADAyBngAwzvLJkgCoAyTyTASCgCAnIiAImSG2bNgKJvLClbOEcQhk0BHY2Ye42bOeAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-hydroxy-1H-indole-2-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
5-hydroxy-1H-indole-2-carboxylic acid

>  <PUBCHEM_IUPAC_NAME>
5-hydroxy-1H-indole-2-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-hydroxy-1H-indole-2-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-hydroxy-1H-indole-2-carboxylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H7NO3/c11-6-1-2-7-5(3-6)4-8(10-7)9(12)13/h1-4,10-11H,(H,12,13)

>  <PUBCHEM_NIST_INCHIKEY>
BIMHWDJKNOMNLD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2

>  <PUBCHEM_EXACT_MASS>
177.042593

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H7NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
177.15678

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C=C1O)C=C(N2)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C=C1O)C=C(N2)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
73.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
177.042593

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
11

>  <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
4  6  8
4  7  8
5  6  8
5  8  8
5  9  8
6  10  8
7  8  8
9  11  8

$$$$
90301
  Marvin  02260917012D          

 11 11  0  0  0  0            999 V2000
    2.3645   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
90301

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
268

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjOAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQCAAADADBgAQBCALAAgCIAgHWWACAAAAAAAAAAIEIAECABAwIAAAEQAAKJyIAEMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4-dioxo-1H-pyrimidine-5-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2,4-dioxo-1H-pyrimidine-5-carboxylic acid

>  <PUBCHEM_IUPAC_NAME>
2,4-dioxo-1H-pyrimidine-5-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4-dioxo-1H-pyrimidine-5-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-diketo-1H-pyrimidine-5-carboxylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)

>  <PUBCHEM_NIST_INCHIKEY>
ZXYAAVBXHKCJJB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.7

>  <PUBCHEM_EXACT_MASS>
156.017107

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H4N2O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
156.09626

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C(=O)NC(=O)N1)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C(=O)NC(=O)N1)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
95.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
156.017107

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
9

>  <PUBCHEM_BONDANNOTATIONS>
5  10  8
5  8  8
6  10  8
6  9  8
7  8  8
7  9  8

$$$$
90895
  Marvin  02260917012D          

 22 24  0  0  1  0            999 V2000
    1.9005   -1.9033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461   -2.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671    0.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671   -0.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5815    0.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1296   -1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1296    0.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821   -0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5815   -1.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2960    0.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671    0.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5683    1.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2960   -0.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5503   -1.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3091    1.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7254   -1.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0467    0.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    1.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7693    1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7725    2.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4821    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 13 16  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
90895

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
542

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAyRIAAAAAAAACIAAAAGgAACAAADwCAgAACCAAAAgCIAiDSCAAAAAAgAAAACAEAAAgIABIAAQAAQAAEgAAIgAOIyPCPgAAAAAAAAAAAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid

>  <PUBCHEM_IUPAC_NAME>
1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)

>  <PUBCHEM_NIST_INCHIKEY>
RSWGJHLUYNHPMX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.8

>  <PUBCHEM_EXACT_MASS>
302.22458

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H30O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
302.451

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)O)C

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.22458

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
3  12  3
4  23  3
5  24  3
6  15  3

$$$$
91476
  Marvin  02260917012D          

 23 23  0  0  1  0            999 V2000
    3.5220   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0930   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
 14  2  1  1  0  0  0
 17  2  1  6  0  0  0
 12  3  1  6  0  0  0
  4 13  1  0  0  0  0
 15  5  1  1  0  0  0
 18  6  1  1  0  0  0
 19  7  1  6  0  0  0
  8 20  1  0  0  0  0
 21  9  1  1  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91476

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
343

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
9

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4R,5R)-4-[(2S,3R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyhexane-1,2,3,5,6-pentol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4R,5R)-4-[[(2S,3R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]hexane-1,2,3,5,6-pentol

>  <PUBCHEM_IUPAC_NAME>
(2S,3R,4R,5R)-4-[(2S,3R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4R,5R)-4-[(2S,3R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4R,5R)-4-[(2S,3R,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyhexane-1,2,3,5,6-pentol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8-,9?,10+,11+,12-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
VQHSOMBJVWLPSR-JGMLYOSISA-N

>  <PUBCHEM_XLOGP3_AA>
-5.2

>  <PUBCHEM_EXACT_MASS>
344.131862

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H24O11

>  <PUBCHEM_MOLECULAR_WEIGHT>
344.31236

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OC(C(CO)O)C(C(CO)O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@@H](C([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
201

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.131862

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
13  25  3
16  20  5
14  2  5
17  2  6
12  3  6
15  5  5
18  6  5
19  7  6
21  9  5

$$$$
91477
  Marvin  02260917012D          

 28 31  0  0  1  0            999 V2000
    1.6500   -3.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994   -0.5011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0994   -1.3261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -1.7386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6704   -1.3261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8800   -0.2497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -0.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8800   -1.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -1.7443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6704   -0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3615   -0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363    0.5344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0994    0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -2.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6573   -3.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9260   -0.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9436    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5853    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -1.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -3.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -2.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1998    1.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0071    1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2634    2.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0707    2.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7125    3.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  4  5  1  0  0  0  0
  4 12  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  1  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  1  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  6  0  0  0
 15 16  1  0  0  0  0
 15 22  2  0  0  0  0
 17 21  1  0  0  0  0
 19 24  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91477

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
630

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGDIAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
NYOXRYYXRWJDKP-GYKMGIIDSA-N

>  <PUBCHEM_XLOGP3>
8.4

>  <PUBCHEM_EXACT_MASS>
384.339216

>  <PUBCHEM_MOLECULAR_FORMULA>
C27H44O

>  <PUBCHEM_MOLECULAR_WEIGHT>
384.63766

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.339216

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_BONDANNOTATIONS>
13  20  6
2  14  5
3  29  6
4  30  5
5  31  6
6  32  6
9  18  5

$$$$
91493
  Marvin  02260917012D          

 17 16  0  0  1  0            999 V2000
    7.8089    0.2063    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2214   -0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3964    0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
 12  2  1  6  0  0  0
 13  3  1  6  0  0  0
 14  4  1  1  0  0  0
  5 16  1  0  0  0  0
 15  6  1  6  0  0  0
  7 17  1  0  0  0  0
  8 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91493

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
299

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

>  <PUBCHEM_CACTVS_HBOND_DONOR>
7

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgPAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACBSggAIACAAAAxAIQACQCIIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxy-hexanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxy-hexanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxy-hexanoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
BIRSGZKFKXLSJQ-SQOUGZDYSA-N

>  <PUBCHEM_XLOGP3_AA>
-4.5

>  <PUBCHEM_EXACT_MASS>
276.024633

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H13O10P

>  <PUBCHEM_MOLECULAR_WEIGHT>
276.135181

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(C(C(=O)O)O)O)O)O)OP(=O)(O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O

>  <PUBCHEM_CACTVS_TPSA>
185

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.024633

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
12  2  6
13  3  6
14  4  5
15  6  6

$$$$
91528
  Marvin  02260917012D          

 12 12  0  0  1  0            999 V2000
    2.8075    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91528

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
139

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIwBoAAAgCAAiBCAAACAAAgIAAIiAAGiIgJNiKCERKAcAEkwBEJmAfA4LQOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(1,2-dihydroxyethyl)benzene-1,2-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
4-(1,2-dihydroxyethyl)benzene-1,2-diol

>  <PUBCHEM_IUPAC_NAME>
4-(1,2-dihydroxyethyl)benzene-1,2-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(1,2-dihydroxyethyl)benzene-1,2-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(1,2-dihydroxyethyl)pyrocatechol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2

>  <PUBCHEM_NIST_INCHIKEY>
MTVWFVDWRVYDOR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-1

>  <PUBCHEM_EXACT_MASS>
170.057909

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H10O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
170.1626

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C(CO)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C(CO)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
80.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.057909

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
10

>  <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
5  6  3
6  8  8
6  9  8
8  10  8
9  11  8

$$$$
92092
  Marvin  02260917012D          

 12 11  0  0  1  0            999 V2000
    4.2365   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  8  2  1  1  0  0  0
  9  3  1  6  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92092

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
147

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAIAIAQAAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKZAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(3S,4S,5R)-1,3,4,5,6-pentahydroxy-2-hexanone

>  <PUBCHEM_IUPAC_NAME>
(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
BJHIKXHVCXFQLS-PQLUHFTBSA-N

>  <PUBCHEM_XLOGP3_AA>
-3.2

>  <PUBCHEM_EXACT_MASS>
180.063388

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.15588

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(C(=O)CO)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
118

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.063388

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
6

>  <PUBCHEM_BONDANNOTATIONS>
7  1  5
8  2  5
9  3  6

$$$$
92128
  Marvin  02260917012D          

 28 31  0  0  1  0            999 V2000
    1.6500   -3.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994   -0.5011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0994   -1.3261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -1.7386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6704   -1.3261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9196   -1.7443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8800   -0.2497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -0.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704   -0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8800   -1.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -2.6036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3981   -2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3615   -0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6573   -3.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994    0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363    0.5344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9260   -0.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -3.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -1.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9436    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -2.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5853    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1998    1.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0071    1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2634    2.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7125    3.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0707    2.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  1  0  0  0
  3  4  1  0  0  0  0
  3 10  1  1  0  0  0
  4  5  1  0  0  0  0
  4 12  1  6  0  0  0
  5  6  1  0  0  0  0
  5  9  1  1  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  1  0  0  0
  7 13  1  1  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  1  0  0  0
 12 14  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  1  6  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92128

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
579

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_NAME>
(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
PESKGJQREUXSRR-UXIWKSIVSA-N

>  <PUBCHEM_XLOGP3_AA>
8.9

>  <PUBCHEM_EXACT_MASS>
386.354866

>  <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

>  <PUBCHEM_MOLECULAR_WEIGHT>
386.65354

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.354866

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
11  39  6
17  23  6
2  16  5
3  29  6
4  30  5
5  31  6
6  18  5
7  32  6

$$$$
92746
  Marvin  02260917012D          

 28 31  0  0  1  0            999 V2000
    2.0920   -3.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414   -0.5011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5414   -1.3261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3220   -0.2497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3617   -1.7443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269   -1.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269   -0.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220   -1.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035   -0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -2.6037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1125   -0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5784    0.5344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0993   -3.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681   -0.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -1.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -2.6096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3856    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0274    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6420    1.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4493    1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    2.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1546    3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5128    2.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  1  0  0  0
  3  6  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  1  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  1  1  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  1  0  0  0
 13 15  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  6  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92746

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
653

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAyRIAAAAAAAETIAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEgAAIAAOAwPAPgAAAAAAAAABAAAIAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,5S,10S,13R,14R,17R)-17-[(1R)-1,5-dimethylhex-4-enyl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(3S,5S,10S,13R,14R,17R)-17-[(1R)-1,5-dimethylhex-4-enyl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_NAME>
(3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,5S,10S,13R,14R,17R)-17-[(1R)-1,5-dimethylhex-4-enyl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,19-21,23-24,28H,6,8-17H2,1-5H3/t19-,20+,21+,23-,24+,26+,27-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
CGSJXLIKVBJVRY-XTGBIJOFSA-N

>  <PUBCHEM_XLOGP3_AA>
7.5

>  <PUBCHEM_EXACT_MASS>
384.339216

>  <PUBCHEM_MOLECULAR_FORMULA>
C27H44O

>  <PUBCHEM_MOLECULAR_WEIGHT>
384.63766

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC=C(C)C)C1CCC2C1(CCC3=C2CCC4C3(CCC(C4)O)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.339216

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
21  1  5
11  37  6
14  23  6
2  16  5
3  29  6
4  30  6
5  19  5

$$$$
92794
  Marvin  02260917012D          

 31 34  0  0  1  0            999 V2000
   10.0067    0.7889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778    0.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0163   -1.6862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4420   -0.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5841   -0.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4325    1.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -1.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0130   -0.8611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7259   -0.4458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2970   -0.4514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7228    0.3792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2938    0.3736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4357    0.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649    0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15  2  1  6  0  0  0
  2 17  1  0  0  0  0
 11  3  1  6  0  0  0
 12  4  1  1  0  0  0
 13  5  1  1  0  0  0
  6 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 25  1  0  0  0  0
  9 23  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  6  0  0  0
 17 22  1  0  0  0  0
 17 24  2  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  1  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92794

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
623

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAACRQAAAGgAACAAADBSwmAMwDoAABgCIAqBSAAACCAAkIAAIiAEGCMgdNzaGNRqieWCl4BUPuQfI7OzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromanone

>  <PUBCHEM_IUPAC_NAME>
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chroman-4-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
DLIKSSGEMUFQOK-SFTVRKLSSA-N

>  <PUBCHEM_XLOGP3_AA>
0.6

>  <PUBCHEM_EXACT_MASS>
434.121297

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H22O10

>  <PUBCHEM_MOLECULAR_WEIGHT>
434.39338

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O

>  <PUBCHEM_CACTVS_TPSA>
166

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.121297

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
31

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
18

>  <PUBCHEM_BONDANNOTATIONS>
14  16  6
17  22  8
17  24  8
18  26  5
15  2  6
20  21  8
20  22  8
21  25  8
24  25  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
11  3  6
30  31  8
12  4  5
13  5  5

$$$$
92797
  Marvin  02260917012D          

 23 23  0  0  1  0            999 V2000
    3.5220   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.3967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -1.9842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.9842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -1.1592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.1592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    0.0784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6655    0.4909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0930   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.3159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799    1.7284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16  2  1  1  0  0  0
 17  2  1  1  0  0  0
 12  3  1  1  0  0  0
 13  4  1  6  0  0  0
 14  5  1  6  0  0  0
 18  6  1  6  0  0  0
  7 19  1  0  0  0  0
 20  8  1  6  0  0  0
 21  9  1  1  0  0  0
 10 22  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  1  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92797

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
367

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
8

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAIAAgQgAIAAAAAAAAAAAFAAAAREBYAAAQiQAAFIAAHAAHKbAxAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexanal

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]hexanal

>  <PUBCHEM_IUPAC_NAME>
(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hexanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hexanal

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9-,10+,11-,12-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
PZDOWFGHCNHPQD-VNNZMYODSA-N

>  <PUBCHEM_XLOGP3_AA>
-5

>  <PUBCHEM_EXACT_MASS>
342.116212

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O11

>  <PUBCHEM_MOLECULAR_WEIGHT>
342.29648

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OC(C=O)C(C(C(CO)O)O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
197

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.116212

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
15  19  5
16  2  5
17  2  5
12  3  5
13  4  6
14  5  6
18  6  6
20  8  6
21  9  5

$$$$
92807
  Marvin  02260917012D          

 23 23  0  0  1  0            999 V2000
    3.5220   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    3.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.5534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -2.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -2.1409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -1.3159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.3341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.1592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799    1.5717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799    2.3967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0944    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
 12  3  1  1  0  0  0
 13  4  1  6  0  0  0
 14  5  1  6  0  0  0
  6 17  1  0  0  0  0
 18  7  1  6  0  0  0
 20  8  1  1  0  0  0
 21  9  1  1  0  0  0
 22 10  1  1  0  0  0
 11 23  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92807

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
367

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
8

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAIAAgQgAIAAAAAAAAAAAFAAAAREBYAAAAiQAAFIAAHAAHKbAxAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexanal

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]hexanal

>  <PUBCHEM_IUPAC_NAME>
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hexanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hexanal

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9+,10-,11+,12?/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
AYRXSINWFIIFAE-SCLLYDPQSA-N

>  <PUBCHEM_XLOGP3_AA>
-5

>  <PUBCHEM_EXACT_MASS>
342.116212

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O11

>  <PUBCHEM_MOLECULAR_WEIGHT>
342.29648

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OCC(C(C(C(C=O)O)O)O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@@H]([C@H](C(O1)OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
197

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.116212

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
10

>  <PUBCHEM_BONDANNOTATIONS>
22  10  5
15  17  5
16  28  3
12  3  5
13  4  6
14  5  6
18  7  6
20  8  5
21  9  5

$$$$
92810
  Marvin  02260917012D          

 23 26  0  0  1  0            999 V2000
    6.5853    2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849   -0.7843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993   -0.3718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.3718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993    0.4532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9196   -0.7899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6703    0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.6493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3849    0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8800    0.7046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3981   -1.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8800   -0.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -0.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363    1.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9436    1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  6  0  0  0
  4  6  1  0  0  0  0
  4 13  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  1  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  1  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  1  0  0  0
 11 15  1  0  0  0  0
 11 21  1  1  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92810

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
538

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_NAME>
(5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5S,8R,9S,10S,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
XMRPGKVKISIQBV-BJMCWZGWSA-N

>  <PUBCHEM_XLOGP3_AA>
4.4

>  <PUBCHEM_EXACT_MASS>
316.24023

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H32O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
316.47758

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C

>  <PUBCHEM_CACTVS_TPSA>
34.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.24023

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
9

>  <PUBCHEM_BONDANNOTATIONS>
11  21  5
3  24  5
4  25  6
5  26  6
6  17  5
7  18  5
9  29  6

$$$$
92817
  Marvin  02260917012D          

 34 36  0  0  1  0            999 V2000
    6.2102   -0.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6887   -0.8336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702    0.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4032   -2.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3195    1.8008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3712    1.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3594   -1.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597   -1.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292    0.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597   -3.3087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581    2.0595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7254    0.5709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6887   -4.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279    3.3944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1177   -4.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1334    3.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907    0.2934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4032   -0.4211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5427    0.9065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2965    0.5709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6887   -1.6586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8347    1.1333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5747   -1.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9743   -2.0711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0141    1.2195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9743   -2.8961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6786    1.9733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0109    0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6887   -3.3087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1635    2.6407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4032   -2.8961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9840    2.5545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1177   -3.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4690    3.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
 18  2  1  1  0  0  0
 21  2  1  1  0  0  0
 17  3  1  1  0  0  0
 22  3  1  6  0  0  0
  4 21  1  0  0  0  0
  4 31  1  0  0  0  0
  5 22  1  0  0  0  0
  5 32  1  0  0  0  0
 19  6  1  6  0  0  0
  7 23  1  0  0  0  0
 24  8  1  1  0  0  0
 25  9  1  6  0  0  0
 26 10  1  6  0  0  0
 27 11  1  1  0  0  0
 12 28  1  0  0  0  0
 29 13  1  1  0  0  0
 30 14  1  6  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 23  1  6  0  0  0
 19 20  1  0  0  0  0
 20 28  1  1  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  6  0  0  0
 32 34  1  1  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92817

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
655

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

>  <PUBCHEM_CACTVS_HBOND_DONOR>
11

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PgAAAAAAAAAAAAAAAAAAASAAAAAkSAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydrofuran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5S,6R)-2-[[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2-tetrahydrofuranyl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-dimethylol-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydrofuran-2-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
QWIZNVHXZXRPDR-WSCXOGSTSA-N

>  <PUBCHEM_XLOGP3>
-5.8

>  <PUBCHEM_EXACT_MASS>
504.169035

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H32O16

>  <PUBCHEM_MOLECULAR_WEIGHT>
504.43708

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OC2C(C(OC2(CO)OC3C(C(C(C(O3)CO)O)O)O)CO)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
269

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
504.169035

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
34

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
14

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
26  10  6
27  11  5
29  13  5
30  14  6
18  2  5
21  2  5
20  28  5
17  3  5
22  3  6
31  33  6
32  34  5
19  6  6
24  8  5
25  9  6

$$$$
92824
  Marvin  02260917012D          

  9  8  0  0  1  0            999 V2000
    4.2365   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92824

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
129

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBQAAAAAQAAFIAABAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-hydroxybutanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-hydroxybutanedioic acid

>  <PUBCHEM_IUPAC_NAME>
(2R)-2-hydroxybutanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-hydroxybutanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-hydroxysuccinic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
BJEPYKJPYRNKOW-UWTATZPHSA-N

>  <PUBCHEM_XLOGP3>
-1.3

>  <PUBCHEM_EXACT_MASS>
134.021523

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H6O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
134.08744

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H](C(=O)O)O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
94.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
134.021523

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
6  1  6

$$$$
92829
  Marvin  02260917012D          

 17 17  0  0  1  0            999 V2000
    4.5079    0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.3159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.9659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  2  0  0  0  0
  4 16  1  0  0  0  0
  7  5  1  6  0  0  0
  5 13  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92829

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
275

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCzBmAQwDoLAAgCIAiHSGAACAAAgIAAIiIGOCIgKZjKCkTOUcAAk1hGYmAeYyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[(2-amino-1-oxoethyl)amino]-3-(4-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-(2-azanylethanoylamino)-3-(4-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-(glycylamino)-3-(4-hydroxyphenyl)propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
XBGGUPMXALFZOT-VIFPVBQESA-N

>  <PUBCHEM_XLOGP3>
-3.3

>  <PUBCHEM_EXACT_MASS>
238.095357

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H14N2O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
238.23986

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CC(C(=O)O)NC(=O)CN)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)CN)O

>  <PUBCHEM_CACTVS_TPSA>
113

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.095357

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
4

>  <PUBCHEM_BONDANNOTATIONS>
11  14  8
12  15  8
14  16  8
15  16  8
7  5  6
9  11  8
9  12  8

$$$$
92832
  Marvin  02260917012D          

 13 12  0  0  1  0            999 V2000
    5.9370    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0791   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  9  5  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92832

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
182

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACABIAgAAEQAAEFgCAAAGYSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-6-acetamido-2-amino-hexanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-6-acetamido-2-aminohexanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-6-acetamido-2-aminohexanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-6-acetamido-2-azanyl-hexanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-6-acetamido-2-amino-hexanoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
DTERQYGMUDWYAZ-ZETCQYMHSA-N

>  <PUBCHEM_XLOGP3>
-2.8

>  <PUBCHEM_EXACT_MASS>
188.116092

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H16N2O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
188.22424

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NCCCCC(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NCCCC[C@@H](C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
92.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
188.116092

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
9  5  6

$$$$
92836
  Marvin  02260917012D          

 19 18  0  0  1  0            999 V2000
   11.6529   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92836

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
204

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBIAAAAAQAAEAAABAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxyhexadecanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxyhexadecanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-hydroxyhexadecanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxyhexadecanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxypalmitic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15,17H,2-14H2,1H3,(H,18,19)

>  <PUBCHEM_NIST_INCHIKEY>
JGHSBPIZNUXPLA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
6.4

>  <PUBCHEM_EXACT_MASS>
272.235145

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H32O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
272.42348

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCC(C(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCC(C(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.235145

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
17  46  3

$$$$
92886
  Marvin  02260917012D          

  8  8  0  0  1  0            999 V2000
    2.0930    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.1279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.2846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  4  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92886

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
62.9

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAAAQAAEAAABAAGAQAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2R)-cyclohexane-1,2-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
(1R,2R)-cyclohexane-1,2-diol

>  <PUBCHEM_IUPAC_NAME>
(1R,2R)-cyclohexane-1,2-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2R)-cyclohexane-1,2-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2R)-cyclohexane-1,2-diol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
PFURGBBHAOXLIO-PHDIDXHHSA-N

>  <PUBCHEM_XLOGP3>
0.2

>  <PUBCHEM_EXACT_MASS>
116.08373

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
116.15828

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(C(C1)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC[C@H]([C@@H](C1)O)O

>  <PUBCHEM_CACTVS_TPSA>
40.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
116.08373

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
3  1  5
4  2  6

$$$$
92903
  Marvin  02260917012D          

  8  8  0  0  1  0            999 V2000
    3.5220    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.1279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  6  0  0  0
  4  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92903

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
62.9

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAAAQAAEAAABAAGAQAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2S)-cyclohexane-1,2-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
(1R,2S)-cyclohexane-1,2-diol

>  <PUBCHEM_IUPAC_NAME>
(1R,2S)-cyclohexane-1,2-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2S)-cyclohexane-1,2-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2S)-cyclohexane-1,2-diol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6+

>  <PUBCHEM_NIST_INCHIKEY>
PFURGBBHAOXLIO-OLQVQODUSA-N

>  <PUBCHEM_XLOGP3>
0.2

>  <PUBCHEM_EXACT_MASS>
116.08373

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
116.15828

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(C(C1)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC[C@@H]([C@@H](C1)O)O

>  <PUBCHEM_CACTVS_TPSA>
40.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
116.08373

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
3  1  6
4  2  6

$$$$
92904
  Marvin  02260917012D          

 15 16  0  0  1  0            999 V2000
    5.4742    0.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868    1.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    0.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    1.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92904

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
244

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADBzhngY8yPLJkgCoAzT3TAKCgCAxAiAI2aF4ZJgJMPLAkZGEYAhk0AHJyAe42fOOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-3-(1H-indol-3-yl)propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-3-(1H-indol-3-yl)propanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-hydroxy-3-(1H-indol-3-yl)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxy-3-(1H-indol-3-yl)propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-3-(1H-indol-3-yl)propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)

>  <PUBCHEM_NIST_INCHIKEY>
XGILAAMKEQUXLS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.5

>  <PUBCHEM_EXACT_MASS>
205.073893

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H11NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
205.20994

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
73.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
205.073893

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
9  1  3
11  13  8
12  14  8
13  14  8
4  10  8
4  8  8
5  10  8
5  7  8
7  11  8
7  8  8
8  12  8

$$$$
92907
  Marvin  02260917012D          

 13 12  0  0  1  0            999 V2000
    2.0930    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.5717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  8  4  1  1  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92907

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
182

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACABIAgCAEQAAEFgCQAAGYSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-acetamido-6-amino-hexanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-acetamido-6-aminohexanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-acetamido-6-aminohexanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-acetamido-6-azanyl-hexanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-acetamido-6-amino-hexanoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
VEYYWZRYIYDQJM-ZETCQYMHSA-N

>  <PUBCHEM_XLOGP3>
-4.4

>  <PUBCHEM_EXACT_MASS>
188.116092

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H16N2O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
188.22424

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC(CCCCN)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N[C@@H](CCCCN)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
92.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
188.116092

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
8  4  5

$$$$
93579
  Marvin  02260917012D          

 11 10  0  0  1  0            999 V2000
    4.2365    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  7  2  1  6  0  0  0
  8  3  1  6  0  0  0
  9  4  1  6  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
93579

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
126

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgAIAAgQgAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKDABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanal

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanal

>  <PUBCHEM_IUPAC_NAME>
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanal

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5-,6-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
PNNNRSAQSRJVSB-JGWLITMVSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.4

>  <PUBCHEM_EXACT_MASS>
164.068473

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
164.15648

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(C(C(C=O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
98

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
164.068473

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
10

>  <PUBCHEM_BONDANNOTATIONS>
6  1  6
7  2  6
8  3  6
9  4  6

$$$$
94141
  Marvin  02260917012D          

 22 25  0  0  1  0            999 V2000
    3.9559    1.1727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363    1.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849   -0.4773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6703   -0.0648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993   -0.0648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993    0.7602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9196   -0.4830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6703    0.7602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849    1.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    1.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -1.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    0.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -1.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  2 14  2  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  6  0  0  0
  5  8  1  1  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  1  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  1  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  2  0  0  0  0
 14 16  1  0  0  0  0
 17 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
94141

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
577

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGDIAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEgAAIAQOKyPCPgAAAAAAAAADAAAYAADAAAAAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

>  <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-quinone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
WSCUHXPGYUMQEX-KCZNZURUSA-N

>  <PUBCHEM_XLOGP3>
1.6

>  <PUBCHEM_EXACT_MASS>
302.188195

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H26O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
302.40794

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4=O)C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CCC4=O)C)O

>  <PUBCHEM_CACTVS_TPSA>
54.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.188195

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
10

>  <PUBCHEM_BONDANNOTATIONS>
9  1  5
4  23  5
5  24  6
6  25  6
7  18  5
8  19  5

$$$$
94154
  Marvin  02260917012D          

 10  9  0  0  1  0            999 V2000
    4.2365   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  7  2  1  1  0  0  0
  8  3  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
94154

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
76.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAAAQAAFAAABAADAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,4R)-pentane-1,2,3,4,5-pentol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,4R)-pentane-1,2,3,4,5-pentol

>  <PUBCHEM_IUPAC_NAME>
(2R,4R)-pentane-1,2,3,4,5-pentol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,4R)-pentane-1,2,3,4,5-pentol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,4R)-pentane-1,2,3,4,5-pentol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
HEBKCHPVOIAQTA-QWWZWVQMSA-N

>  <PUBCHEM_XLOGP3>
-2.5

>  <PUBCHEM_EXACT_MASS>
152.068473

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H12O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.14578

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(CO)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H](C([C@@H](CO)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
101

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.068473

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
7  2  5
8  3  6

$$$$
94176
  Marvin  02260917012D          

  8  7  0  0  1  0            999 V2000
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  6  2  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
94176

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
72.4

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAIAAgQgAIAAAAAAAAAAAFAAAABEBQAAAAAQAAFIAABAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R)-2,3,4-trihydroxybutanal

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R)-2,3,4-trihydroxybutanal

>  <PUBCHEM_IUPAC_NAME>
(2R,3R)-2,3,4-trihydroxybutanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R)-2,3,4-trihydroxybutanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R)-2,3,4-trihydroxybutyraldehyde

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
YTBSYETUWUMLBZ-IUYQGCFVSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.2

>  <PUBCHEM_EXACT_MASS>
120.042259

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H8O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
120.10392

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C=O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H]([C@H](C=O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
77.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
120.042259

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
4

>  <PUBCHEM_BONDANNOTATIONS>
5  1  6
6  2  5

$$$$
94214
  Marvin  02260917012D          

 13 13  0  0  1  0            999 V2000
    3.5220    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  7  2  1  6  0  0  0
  8  3  1  6  0  0  0
 10  4  1  1  0  0  0
 11  5  1  6  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  6  0  0  0
 10 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
94214

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
163

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMCCAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxytetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxy-oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5R,6R)-2-methoxy-6-methylol-tetrahydropyran-3,4,5-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
HOVAGTYPODGVJG-VOQCIKJUSA-N

>  <PUBCHEM_XLOGP3>
-2.2

>  <PUBCHEM_EXACT_MASS>
194.079038

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H14O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
194.18246

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1C(C(C(C(O1)CO)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
99.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.079038

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
7  2  6
8  3  6
10  4  5
11  5  6
9  12  6

$$$$
94220
  Marvin  02260917012D          

  6  5  0  0  1  0            999 V2000
    4.2365   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
94220

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
61.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACBShgAICAABAAgAIAAEQEAIAAAAAAAAAAAFAAAACEAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxypropanamide

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxypropanamide

>  <PUBCHEM_IUPAC_NAME>
2-hydroxypropanamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxypropanamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
lactamide

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H7NO2/c1-2(5)3(4)6/h2,5H,1H3,(H2,4,6)

>  <PUBCHEM_NIST_INCHIKEY>
SXQFCVDSOLSHOQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.1

>  <PUBCHEM_EXACT_MASS>
89.047678

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H7NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
89.09318

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)N)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)N)O

>  <PUBCHEM_CACTVS_TPSA>
63.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
89.047678

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
4  7  3

$$$$
94391
  Marvin  02260917012D          

 22 24  0  0  1  0            999 V2000
    1.9005   -1.9033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461   -2.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670   -0.7336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8670    0.0914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1296   -1.1746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1296    0.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5814   -1.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821   -0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5814    0.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2959   -0.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670    0.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2959    0.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502   -1.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7254   -1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5682    1.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0466    0.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0532    1.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3090    1.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7692    1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7724    2.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4820    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  1  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  1  0  0  0
  5  8  1  0  0  0  0
  5 14  1  1  0  0  0
  5 15  1  6  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 13 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
94391

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
443

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBAAAAGgAACAAADwCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkgAAIiAeIyPCPwAACAAAQAACAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

>  <PUBCHEM_IUPAC_NAME>
(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
NFWKVWVWBFBAOV-MISYRCLQSA-N

>  <PUBCHEM_XLOGP3_AA>
5.6

>  <PUBCHEM_EXACT_MASS>
300.20893

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H28O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
300.43512

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C(=O)O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)O)C

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.20893

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  16  8
13  17  8
16  19  8
17  18  8
18  19  8
3  23  6
4  12  5
5  14  5

$$$$
94715
  Marvin  02260917012D          

 13 13  0  0  1  0            999 V2000
    3.5220    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  8  2  1  6  0  0  0
  9  3  1  1  0  0  0
 10  4  1  1  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  6  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
94715

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
205

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAIAACQCAIAAAAAAAAAAAFAAAAREBYAAAQCQAAFIAAHAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R)-3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-tetrahydropyrancarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R)-3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
AEMOLEFTQBMNLQ-AQKNRBDQSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.3

>  <PUBCHEM_EXACT_MASS>
194.042653

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H10O7

>  <PUBCHEM_MOLECULAR_WEIGHT>
194.1394

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1(C(C(OC(C1O)O)C(=O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
[C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
128

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.042653

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
11  13  6
12  18  3
8  2  6
9  3  5
10  4  5

$$$$
94780
  Marvin  02260917012D          

 12 11  0  0  1  0            999 V2000
    4.2365    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  8  2  1  1  0  0  0
  9  3  1  1  0  0  0
 10  4  1  1  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
94780

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
138

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAIAAgQgAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal

>  <PUBCHEM_IUPAC_NAME>
(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
GZCGUPFRVQAUEE-ARQDHWQXSA-N

>  <PUBCHEM_XLOGP3>
-2.9

>  <PUBCHEM_EXACT_MASS>
180.063388

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.15588

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(C(C=O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H]([C@H]([C@H]([C@@H](C=O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
118

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.063388

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
6

>  <PUBCHEM_BONDANNOTATIONS>
7  1  6
8  2  5
9  3  5
10  4  5

$$$$
95514
  Marvin  02260917012D          

 12 12  0  0  1  0            999 V2000
    3.9998    2.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4668   -1.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    0.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023    0.2286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897    1.4982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697    0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544    0.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260   -0.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5106   -0.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    1.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348    0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6821   -1.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
95514

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
193

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjhgAYBAALAAgAIAAEQEAAAAAAAAAAAAIGIAACAUBIAgCAUQAAMFyIAAAGYWAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(4-hydroxybutyl)imidazolidine-2,4-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
5-(4-hydroxybutyl)imidazolidine-2,4-dione

>  <PUBCHEM_IUPAC_NAME>
5-(4-hydroxybutyl)imidazolidine-2,4-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(4-hydroxybutyl)imidazolidine-2,4-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(4-hydroxybutyl)hydantoin

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H12N2O3/c10-4-2-1-3-5-6(11)9-7(12)8-5/h5,10H,1-4H2,(H2,8,9,11,12)

>  <PUBCHEM_NIST_INCHIKEY>
SQKDMDCPJJTKKB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.6

>  <PUBCHEM_EXACT_MASS>
172.084792

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H12N2O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
172.18178

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CCO)CC1C(=O)NC(=O)N1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CCO)CC1C(=O)NC(=O)N1

>  <PUBCHEM_CACTVS_TPSA>
78.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.084792

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_BONDANNOTATIONS>
6  13  3

$$$$
97250
  Marvin  02260917012D          

 12 13  0  0  0  0            999 V2000
    4.5211   -1.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -0.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -0.2820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    0.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    0.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5306   -0.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5306    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    1.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781    0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781    0.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
97250

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
225

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQCAAADAyBmAAwxoLAAgCIAiVSUACCAAAhIAAIiAAHTMgKJiLSkZOEcAhk1BHY2YeQwBAOAAABAAACEAAAAAIAAAQgAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
8-hydroxy-1H-quinolin-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
8-hydroxy-1H-quinolin-2-one

>  <PUBCHEM_IUPAC_NAME>
8-hydroxy-1H-quinolin-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-hydroxy-1H-quinolin-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-hydroxycarbostyril

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12)

>  <PUBCHEM_NIST_INCHIKEY>
ZXZKYYHTWHJHFT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1

>  <PUBCHEM_EXACT_MASS>
161.047678

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H7NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
161.15738

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C(=C1)O)NC(=O)C=C2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C(=C1)O)NC(=O)C=C2

>  <PUBCHEM_CACTVS_TPSA>
49.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
161.047678

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
6

>  <PUBCHEM_BONDANNOTATIONS>
11  12  8
3  11  8
3  4  8
4  5  8
4  6  8
5  7  8
5  8  8
6  9  8
7  10  8
8  12  8
9  10  8

$$$$
97750
  Marvin  02260917012D          

 14 13  0  0  1  0            999 V2000
    3.0791   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
97750

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
233

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQSggAICCAAABAAIAICQCAIAAAAAAAAAAAFAAAAAABQIAAQCAAAEIAAAAABDAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
diethyl 2-methyl-3-oxo-butanedioate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-3-oxobutanedioic acid diethyl ester

>  <PUBCHEM_IUPAC_NAME>
diethyl 2-methyl-3-oxobutanedioate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
diethyl 2-methyl-3-oxo-butanedioate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-keto-3-methyl-succinic acid diethyl ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3

>  <PUBCHEM_NIST_INCHIKEY>
OQOCQBJWOCRPQY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.3

>  <PUBCHEM_EXACT_MASS>
202.084124

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H14O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
202.20446

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C(C)C(=O)C(=O)OCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C(C)C(=O)C(=O)OCC

>  <PUBCHEM_CACTVS_TPSA>
69.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
202.084124

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
6  15  3

$$$$
97856
  Marvin  02260917012D          

 12 11  0  0  1  0            999 V2000
    2.0930    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.9529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.9529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
  6 12  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
97856

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
221

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQBCAJAAgAoAACQLAAAAAEAAAAAAAGAAAACABgAAAAAQAAGAAAAAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-guanidinobutanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-guanidinobutanedioic acid

>  <PUBCHEM_IUPAC_NAME>
2-(diaminomethylideneamino)butanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[bis(azanyl)methylideneamino]butanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-guanidinosuccinic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)

>  <PUBCHEM_NIST_INCHIKEY>
VVHOUVWJCQOYGG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-2

>  <PUBCHEM_EXACT_MASS>
175.059306

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H9N3O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
175.14266

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)N=C(N)N)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C(=O)O)N=C(N)N)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
139

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
175.059306

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
8  13  3

$$$$
98009
  Marvin  02260917012D          

  8  7  0  0  1  0            999 V2000
    3.7935   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
98009

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
79.7

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBIAAAAAQAAEAAABAACIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxypentanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxypentanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-hydroxypentanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxypentanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxyvaleric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)

>  <PUBCHEM_NIST_INCHIKEY>
JRHWHSJDIILJAT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.4

>  <PUBCHEM_EXACT_MASS>
118.062994

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H10O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
118.1311

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(C(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(C(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
118.062994

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
6  13  3

$$$$
99289
  Marvin  02260917012D          

  8  7  0  0  1  0            999 V2000
    4.9509   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.3341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.0784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  6  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
99289

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
93.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYCCABAAgAIAACQCAAAAAAAAAAAAIGAAAACEBQAAAAAQAAFMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S)-2-amino-3-hydroxy-butanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S)-2-amino-3-hydroxybutanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S,3S)-2-amino-3-hydroxybutanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S)-2-azanyl-3-hydroxy-butanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S)-2-amino-3-hydroxy-butyric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
AYFVYJQAPQTCCC-HRFVKAFMSA-N

>  <PUBCHEM_XLOGP3>
-2.9

>  <PUBCHEM_EXACT_MASS>
119.058243

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H9NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
119.11916

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(C(=O)O)N)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]([C@@H](C(=O)O)N)O

>  <PUBCHEM_CACTVS_TPSA>
83.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
119.058243

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  1  6
6  4  6

$$$$
99459
  Marvin  02260917012D          

 12 11  0  0  1  0            999 V2000
    4.2365    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  8  2  1  6  0  0  0
  9  3  1  1  0  0  0
 10  4  1  1  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
99459

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
138

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAIAAgQgAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal

>  <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
GZCGUPFRVQAUEE-KAZBKCHUSA-N

>  <PUBCHEM_XLOGP3>
-2.9

>  <PUBCHEM_EXACT_MASS>
180.063388

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.15588

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(C(C=O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H]([C@@H]([C@@H]([C@@H](C=O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
118

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.063388

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
6

>  <PUBCHEM_BONDANNOTATIONS>
7  1  5
8  2  6
9  3  5
10  4  5

$$$$
100714
  Marvin  02260917012D          

  8  7  0  0  0  0            999 V2000
    4.9509   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
100714

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
107

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAACQCAAAAAAAAAAAAIGAAAACAAQIAAAAQAABIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminopropanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-aminopropanedioic acid

>  <PUBCHEM_IUPAC_NAME>
2-aminopropanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanylpropanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminomalonic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)

>  <PUBCHEM_NIST_INCHIKEY>
JINBYESILADKFW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-3.6

>  <PUBCHEM_EXACT_MASS>
119.021858

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H5NO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
119.0761

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(=O)O)(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(=O)O)(C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
101

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
119.021858

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
101465
  Marvin  02260917012D          

 29 32  0  0  1  0            999 V2000
    2.0920   -3.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9367    0.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414   -0.5011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5414   -1.3261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269   -1.7386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1125   -1.3261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3220   -0.2497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269   -0.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617   -1.7443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3220   -1.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035   -0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -2.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5784    0.5344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5970   -1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -3.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681   -0.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -1.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -2.6096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0274    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6420    1.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4493    1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    2.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1546    3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5128    2.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  2 24  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  1  0  0  0
  5  6  1  0  0  0  0
  5 13  1  6  0  0  0
  6  9  1  0  0  0  0
  6 11  1  1  0  0  0
  7 12  1  1  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 13 18  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 23  1  6  0  0  0
 16 24  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
101465

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
663

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGCIAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAAgAEBIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-heptan-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-3-heptanone

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-heptan-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-heptan-3-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C27H44O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-24,28H,6,8-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,26-,27+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
ZJIBAMHOAQWYSE-CNXJXGGASA-N

>  <PUBCHEM_XLOGP3_AA>
6.6

>  <PUBCHEM_EXACT_MASS>
400.334131

>  <PUBCHEM_MOLECULAR_FORMULA>
C27H44O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
400.63706

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCC(=O)C(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCC(=O)[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.334131

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
29

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
22  1  5
16  23  6
3  14  5
4  30  6
5  31  5
6  32  6
7  33  6
9  19  5

$$$$
101562
  Marvin  02260917012D          

  8  8  0  0  1  0            999 V2000
    3.2084    0.8333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110   -1.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059   -1.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    0.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959   -0.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209   -0.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410    0.3484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8758    0.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  7  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
101562

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
84.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAAAAAACQAAFAAAHAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-tetrahydrofuran-2,3,4-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-tetrahydrofuran-2,3,4-triol

>  <PUBCHEM_IUPAC_NAME>
(2S)-oxolane-2,3,4-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-oxolane-2,3,4-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-tetrahydrofuran-2,3,4-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H8O4/c5-2-1-8-4(7)3(2)6/h2-7H,1H2/t2?,3?,4-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
FMAORJIQYMIRHF-LKHOQCSESA-N

>  <PUBCHEM_XLOGP3_AA>
-1.9

>  <PUBCHEM_EXACT_MASS>
120.042259

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H8O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
120.10392

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(O1)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(C([C@H](O1)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
69.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
120.042259

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
7  4  5
5  9  3
6  10  3

$$$$
101713
  Marvin  02260917012D          

 15 14  0  0  1  0            999 V2000
    4.9509   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
101713

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
207

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
7

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHK7CTAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3,4,5,6,7-hexahydroxyheptanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2,3,4,5,6,7-hexahydroxyheptanoic acid

>  <PUBCHEM_IUPAC_NAME>
2,3,4,5,6,7-hexahydroxyheptanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3,4,5,6,7-hexahydroxyheptanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3,4,5,6,7-hexahydroxyenanthic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)

>  <PUBCHEM_NIST_INCHIKEY>
KWMLJOLKUYYJFJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-4

>  <PUBCHEM_EXACT_MASS>
226.068867

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H14O8

>  <PUBCHEM_MOLECULAR_WEIGHT>
226.18126

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(C(C(C(=O)O)O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C(C(C(C(C(=O)O)O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
159

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
226.068867

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  17  3
11  18  3
12  19  3
13  20  3
9  16  3

$$$$
102288
  Marvin  02260917012D          

 12 11  0  0  1  0            999 V2000
    4.5080    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  8  2  1  1  0  0  0
  9  3  1  1  0  0  0
 10  4  1  6  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
102288

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
138

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAIAAgQgAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal

>  <PUBCHEM_IUPAC_NAME>
(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
GZCGUPFRVQAUEE-BGPJRJDNSA-N

>  <PUBCHEM_XLOGP3>
-2.9

>  <PUBCHEM_EXACT_MASS>
180.063388

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.15588

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(C(C=O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H]([C@H]([C@H]([C@H](C=O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
118

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.063388

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
6

>  <PUBCHEM_BONDANNOTATIONS>
7  1  6
8  2  5
9  3  5
10  4  6

$$$$
102424
  Marvin  02260917012D          

 13 12  0  0  1  0            999 V2000
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  9  2  1  6  0  0  0
 10  3  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
102424

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
201

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAIAICQCAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxo-hexanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid

>  <PUBCHEM_IUPAC_NAME>
(3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxo-hexanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4R,5S)-3,4,5,6-tetrahydroxy-2-keto-hexanoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3+,4-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
VBUYCZFBVCCYFD-NUNKFHFFSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.9

>  <PUBCHEM_EXACT_MASS>
194.042653

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H10O7

>  <PUBCHEM_MOLECULAR_WEIGHT>
194.1394

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(C(=O)C(=O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]([C@H]([C@@H](C(=O)C(=O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
135

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.042653

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
41

>  <PUBCHEM_BONDANNOTATIONS>
8  1  6
9  2  6
10  3  6

$$$$
105021
  Marvin  02260917012D          

 20 20  0  0  1  0            999 V2000
    4.7876    1.2566    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.6851   -1.8428    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1496    0.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9672    1.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302    0.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848   -1.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001   -1.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329    2.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6082    1.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8739    2.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7014    0.4361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1700   -2.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3525   -1.3580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0176   -2.3278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    0.6754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8148    0.1904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0697   -0.5942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8947   -0.5942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9973    1.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3797   -1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
 15  4  1  6  0  0  0
 16  5  1  6  0  0  0
 17  6  1  1  0  0  0
  7 20  1  0  0  0  0
  8 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  6  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
105021

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
428

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

>  <PUBCHEM_CACTVS_HBOND_DONOR>
7

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgPAMAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAACCAACBSggAIACAAABxAAQAAAAIAAAAAAAAAAAAAAAAAREAIAAAACQAAFAAAHAAHAYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S,3S,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(phosphonooxymethyl)tetrahydrofuran-2-yl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
[(2S,3S,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(phosphonooxymethyl)-2-tetrahydrofuranyl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
[(2S,3S,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(phosphonooxymethyl)oxolan-2-yl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S,3S,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(phosphonooxymethyl)oxolan-2-yl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2S,3S,4S,5R)-3,4-dihydroxy-2-methylol-5-(phosphonooxymethyl)tetrahydrofuran-2-yl] dihydrogen phosphate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
YXWOAJXNVLXPMU-ZXXMMSQZSA-N

>  <PUBCHEM_XLOGP3_AA>
-5

>  <PUBCHEM_EXACT_MASS>
339.996049

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H14O12P2

>  <PUBCHEM_MOLECULAR_WEIGHT>
340.115682

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(O1)(CO)OP(=O)(O)O)O)O)OP(=O)(O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OP(=O)(O)O)O)O)OP(=O)(O)O

>  <PUBCHEM_CACTVS_TPSA>
203

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.996049

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
18  20  6
15  4  6
16  5  6
17  6  5

$$$$
105085
  Marvin  02260917012D          

  8  8  0  0  0  0            999 V2000
    3.7934   -0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
105085

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
169

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQCAAACATBgAQAAALAAgCIAKBWQAIAAAAgAgAIAIBIAEgAAAAAAAAAQAAAQAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxy-1H-pyridin-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-1H-pyridin-4-one

>  <PUBCHEM_IUPAC_NAME>
3-hydroxy-1H-pyridin-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-hydroxy-1H-pyridin-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-4-pyridone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7)

>  <PUBCHEM_NIST_INCHIKEY>
ZCUUVWCJGRQCMZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0

>  <PUBCHEM_EXACT_MASS>
111.032028

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H5NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
111.0987

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CNC=C(C1=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CNC=C(C1=O)O

>  <PUBCHEM_CACTVS_TPSA>
49.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
111.032028

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
8

>  <PUBCHEM_BONDANNOTATIONS>
3  6  8
3  8  8
4  5  8
4  6  8
5  7  8
7  8  8

$$$$
107550
  Marvin  02260917012D          

 10  9  0  0  0  0            999 V2000
    7.0944   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  3  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
107550

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
141

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAAACAAAAgCIACDSCAAAAAAgAAAICAEAAAgAAAAAAQAAQAAAQAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
hex-3-enedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-hexenedioic acid

>  <PUBCHEM_IUPAC_NAME>
hex-3-enedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hex-3-enedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hex-3-enedioic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
YHGNXQAFNHCBTK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.1

>  <PUBCHEM_EXACT_MASS>
144.042259

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H8O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
144.12532

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C=CCC(=O)O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C=CCC(=O)O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
74.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
144.042259

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
7  8  1

$$$$
107689
  Marvin  02260917012D          

  6  5  0  0  1  0            999 V2000
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  6  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
107689

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
59.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEAAAAAAAQAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-hydroxypropanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-hydroxypropanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-hydroxypropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-hydroxypropanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-hydroxypropionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
JVTAAEKCZFNVCJ-REOHCLBHSA-N

>  <PUBCHEM_XLOGP3>
-0.7

>  <PUBCHEM_EXACT_MASS>
90.031694

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H6O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
90.07794

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
90.031694

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
4  1  6

$$$$
107722
  Marvin  02260917012D          

 29 32  0  0  1  0            999 V2000
    6.5594   -2.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -2.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414   -0.2729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5414   -1.0979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269   -1.5104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1125   -1.0979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3220   -0.0215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269    0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617   -1.5161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3220   -1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035   -0.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -2.3697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5784    0.7626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5414    0.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -1.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681   -0.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -2.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -1.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856    0.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -2.3814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0274    1.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6420    1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4493    1.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    2.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1546    3.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5128    2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
 23  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  1  0  0  0
  5  6  1  6  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  1  0  0  0
  7 12  1  1  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 13 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
107722

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
624

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGCIAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAEwAAIEAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

>  <PUBCHEM_IUPAC_NAME>
(3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
OYXZMSRRJOYLLO-RVOWOUOISA-N

>  <PUBCHEM_XLOGP3_AA>
7.4

>  <PUBCHEM_EXACT_MASS>
402.349781

>  <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
402.65294

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C

>  <PUBCHEM_CACTVS_TPSA>
40.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.349781

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
29

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
13  1  6
14  24  6
23  2  5
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6
9  19  5

$$$$
107812
  Marvin  02260917012D          

  6  5  0  0  1  0            999 V2000
    2.8075   -0.0495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
107812

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
55.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAQQCAAAAADFQASAAABAAIIAAAAAAGBAAAAAAAAAAIAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminoethanesulfinic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-aminoethanesulfinic acid

>  <PUBCHEM_IUPAC_NAME>
2-aminoethanesulfinic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanylethanesulfinic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminoethanesulfinic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)

>  <PUBCHEM_NIST_INCHIKEY>
VVIUBCNYACGLLV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.5

>  <PUBCHEM_EXACT_MASS>
109.019749

>  <PUBCHEM_MOLECULAR_FORMULA>
C2H7NO2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
109.14748

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CS(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CS(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
63.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
109.019749

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
107982
  Marvin  02260917012D          

 22 22  0  0  0  0            999 V2000
    6.3799    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
107982

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
307

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADQTBmAYyBoLABgCIAiFSEACCCAAgIAAIiIEOjIgNJjKGsRuEcCtk1hGLuAe42NKOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(4-hydroxy-3-methoxy-phenyl)methyl]-8-methyl-nonanamide

>  <PUBCHEM_IUPAC_CAS_NAME>
N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide

>  <PUBCHEM_IUPAC_NAME>
N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(4-hydroxy-3-methoxy-phenyl)methyl]-8-methyl-nonanamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-hydroxy-3-methoxy-benzyl)-8-methyl-pelargonamide

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)

>  <PUBCHEM_NIST_INCHIKEY>
XJQPQKLURWNAAH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.4

>  <PUBCHEM_EXACT_MASS>
307.214744

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H29NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
307.42776

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC

>  <PUBCHEM_CACTVS_TPSA>
58.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.214744

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
6

>  <PUBCHEM_BONDANNOTATIONS>
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8

$$$$
108001
  Marvin  02260917012D          

 13 13  0  0  1  0            999 V2000
    4.5080   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.1592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
108001

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
187

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCzBmAQwDoBAAgCIAiDSCACCAAAgIAAAiIGGDIgKJzKClROAcABlwBUImAe47LTOAAABCAAAAAAAAAIQAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-2-(3,5-dihydroxyphenyl)acetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-2-(3,5-dihydroxyphenyl)acetic acid

>  <PUBCHEM_IUPAC_NAME>
2-amino-2-(3,5-dihydroxyphenyl)acetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-2-(3,5-dihydroxyphenyl)ethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-2-(3,5-dihydroxyphenyl)acetic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)

>  <PUBCHEM_NIST_INCHIKEY>
HOOWCUZPEFNHDT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.4

>  <PUBCHEM_EXACT_MASS>
183.053158

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H9NO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
183.16136

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C=C(C=C1O)O)C(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=C(C=C1O)O)C(C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
104

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
183.053158

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
6  7  3
7  8  8
7  9  8
8  11  8
9  10  8

$$$$
108172
  Marvin  02260917012D          

 17 16  0  0  1  0            999 V2000
    2.8075    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.4933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  9  5  1  1  0  0  0
 12  5  1  1  0  0  0
  6 13  1  0  0  0  0
  6 17  2  0  0  0  0
  7 17  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
108172

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
301

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQDCALAAgAoAACQLAAAAAEAAAAAAIGIAAACABIAgCAEQAAEEACQAACYEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-5-guanidino-2-[[(1R)-2-hydroxy-1-methyl-2-oxo-ethyl]amino]pentanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-5-guanidino-2-[[(1R)-2-hydroxy-1-methyl-2-oxoethyl]amino]pentanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-5-(diaminomethylideneamino)-2-[[(2R)-1-hydroxy-1-oxopropan-2-yl]amino]pentanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2R)-1-hydroxy-1-oxo-propan-2-yl]amino]pentanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-5-guanidino-2-[[(1R)-2-hydroxy-2-keto-1-methyl-ethyl]amino]valeric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
IMXSCCDUAFEIOE-RITPCOANSA-N

>  <PUBCHEM_XLOGP3_AA>
-3.7

>  <PUBCHEM_EXACT_MASS>
246.132805

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H18N4O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
246.26362

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)O)NC(CCCN=C(N)N)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](C(=O)O)N[C@@H](CCCN=C(N)N)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
151

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.132805

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
12  5  5
9  5  5

$$$$
108223
  Marvin  02260917012D          

 11 10  0  0  1  0            999 V2000
    4.2365   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  7  2  1  6  0  0  0
  8  3  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
108223

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
116

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAIAAgQgAAAAAAAAAAAAAEAAAABEBYAAAAAQAAFIAABAAHKTABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,4S,5R)-3,4,5,6-tetrahydroxyhexanal

>  <PUBCHEM_IUPAC_CAS_NAME>
(3R,4S,5R)-3,4,5,6-tetrahydroxyhexanal

>  <PUBCHEM_IUPAC_NAME>
(3R,4S,5R)-3,4,5,6-tetrahydroxyhexanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,4S,5R)-3,4,5,6-tetrahydroxyhexanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4S,5R)-3,4,5,6-tetrahydroxyhexanal

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
VRYALKFFQXWPIH-PBXRRBTRSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.9

>  <PUBCHEM_EXACT_MASS>
164.068473

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
164.15648

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C=O)C(C(C(CO)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C=O)[C@H]([C@@H]([C@@H](CO)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
98

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
164.068473

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
6  1  6
7  2  6
8  3  5

$$$$
110992
  Marvin  02260917012D          

 14 14  0  0  1  0            999 V2000
    1.6500   -1.7779    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0791   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  2  0  0  0  0
  7  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
110992

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
212

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIQCAAADC7BmCQwDoBAAgCIAiDSCAACAAAgJUAIiIGGC4gKJjKDkxOAcAAk0BEImAeYyKCOIAAAIAAACABAAABAAAAQAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-(3-chloro-4-hydroxy-phenyl)propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-3-(3-chloro-4-hydroxy-phenyl)propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-(3-chloro-4-hydroxy-phenyl)propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
ACWBBAGYTKWBCD-ZETCQYMHSA-N

>  <PUBCHEM_XLOGP3>
-1.8

>  <PUBCHEM_EXACT_MASS>
215.034921

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H10ClNO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
215.6336

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1CC(C(=O)O)N)Cl)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C[C@@H](C(=O)O)N)Cl)O

>  <PUBCHEM_CACTVS_TPSA>
83.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
215.034921

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
10  13  8
12  14  8
13  14  8
7  5  5
8  10  8
8  9  8
9  12  8

$$$$
111064
  Marvin  02260917012D          

 10 10  0  0  1  0            999 V2000
    3.7602    0.8346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628   -1.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577   -1.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366    1.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124    0.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477   -0.4350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0928    0.3497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1727   -0.4350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3081    0.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4278    0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  6  2  1  6  0  0  0
  8  3  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  1  0  0  0
  8 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
111064

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
145

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAABgAIAACQCAIAAAAAAAAAAAFAAAABEBYAAAACQAAFIAADAADKJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranone

>  <PUBCHEM_IUPAC_NAME>
(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
CUOKHACJLGPRHD-BXXZVTAOSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.4

>  <PUBCHEM_EXACT_MASS>
148.037173

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H8O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
148.11402

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(=O)O1)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@H](C(=O)O1)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
87

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
148.037173

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
6

>  <PUBCHEM_BONDANNOTATIONS>
6  2  6
8  3  6
7  9  5

$$$$
115288
  Marvin  02260917012D          

 11 12  0  0  1  0            999 V2000
    3.8791   -1.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5451   -1.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.0298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    0.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111    1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687   -0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034    1.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562    0.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7090   -0.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9225    0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643   -1.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
115288

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
204

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAAAAAAAAAAAAAAHgAQCAAADYiBgAAACABAAgAIAACQCAAAAAAAAAAAAAGAAAACABIAgAAAQAAEEAAAAAGYyPCOgAAAAAAAAAAAAASAACQAASAACQAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminonorbornane-2-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-2-norbornanecarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
6-aminobicyclo[2.2.1]heptane-6-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-azanylbicyclo[2.2.1]heptane-6-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminonorbornane-2-carboxylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H13NO2/c9-8(7(10)11)4-5-1-2-6(8)3-5/h5-6H,1-4,9H2,(H,10,11)

>  <PUBCHEM_NIST_INCHIKEY>
MPUVBVXDFRDIPT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.9

>  <PUBCHEM_EXACT_MASS>
155.094629

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H13NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
155.19432

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2CC1CC2(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2CC1CC2(C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
63.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
155.094629

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
6  3  3
4  9  3
5  8  3

$$$$
118008
  Marvin  02260917012D          

 34 35  0  0  1  0            999 V2000
    3.5220    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    4.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    3.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -4.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.0784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.4909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365    2.3967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    3.2217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    3.6342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6655    3.2217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655    2.3967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.5534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.3159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -2.9659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6655   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -3.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  6  0  0  0
 22  1  1  6  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 26  1  0  0  0  0
 21  4  1  6  0  0  0
  4 28  1  0  0  0  0
  5 18  1  0  0  0  0
 20  6  1  6  0  0  0
 23  7  1  6  0  0  0
 24  8  1  1  0  0  0
 25  9  1  6  0  0  0
 10 27  1  0  0  0  0
 29 11  1  1  0  0  0
 12 30  1  0  0  0  0
 31 13  1  6  0  0  0
 32 14  1  1  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 27  1  1  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 30  1  1  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
118008

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
598

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

>  <PUBCHEM_CACTVS_HBOND_DONOR>
12

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PgAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,5R)-4-[(2R,3R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxyhexane-1,2,3,5,6-pentol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,5R)-4-[[(2R,3R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]hexane-1,2,3,5,6-pentol

>  <PUBCHEM_IUPAC_NAME>
(2S,3R,5R)-4-[(2R,3R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,5R)-4-[(2R,3R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxyhexane-1,2,3,5,6-pentol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,5R)-4-[(2R,3R,5S,6R)-3,4-dihydroxy-6-methylol-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxyhexane-1,2,3,5,6-pentol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C18H34O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h5-30H,1-4H2/t5-,6+,7+,8+,9+,10+,11-,12?,13+,14+,15?,16+,17+,18+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
XJCCHWKNFMUJFE-CLYXNOERSA-N

>  <PUBCHEM_XLOGP3_AA>
-7.4

>  <PUBCHEM_EXACT_MASS>
506.184685

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H34O16

>  <PUBCHEM_MOLECULAR_WEIGHT>
506.45296

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC(C(CO)O)C(C(CO)O)O)CO)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H](C2O)O)OC([C@@H](CO)O)[C@@H]([C@H](CO)O)O)CO)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
280

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
506.184685

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
34

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
12

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
17  1  6
22  1  6
29  11  5
31  13  6
32  14  5
19  27  5
26  30  5
21  4  6
28  4  3
18  5  3
20  6  6
23  7  6
24  8  5
25  9  6

$$$$
119054
  Marvin  02260917012D          

 11 12  0  0  1  0            999 V2000
    4.9514    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  7  1  1  1  0  0  0
  8  2  1  1  0  0  0
  9  3  1  6  0  0  0
 10  4  1  6  0  0  0
 11  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
119054

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
154

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAEgAAAAAAAAAwAAAABIAAAAAAAAAAGgAACAAACBSggAIAAAAABgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAACQAAFAAADAAHAYAwAAAAAAAAAAAACAAAQAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2R,3S,4S,5R,6S)-7-oxabicyclo[4.1.0]heptane-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_CAS_NAME>
(1R,2R,3S,4S,5R,6S)-7-oxabicyclo[4.1.0]heptane-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_NAME>
(1R,2R,3S,4S,5R,6S)-7-oxabicyclo[4.1.0]heptane-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2R,3S,4S,5R,6S)-7-oxabicyclo[4.1.0]heptane-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2R,3S,4S,5R,6S)-7-oxabicyclo[4.1.0]heptane-2,3,4,5-tetrol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H10O5/c7-1-2(8)4(10)6-5(11-6)3(1)9/h1-10H/t1-,2-,3+,4+,5-,6+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
ZHMWOVGZCINIHW-FTYOSCRSSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.7

>  <PUBCHEM_EXACT_MASS>
162.052823

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H10O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
162.1406

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1(C(C(C2C(C1O)O2)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
[C@@H]1([C@@H]([C@H]([C@H]2[C@@H]([C@@H]1O)O2)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
93.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
162.052823

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
6  1  5
7  1  5
8  2  5
9  3  6
10  4  6
11  5  5

$$$$
121396
  Marvin  02260917012D          

 13 12  0  0  1  0            999 V2000
    2.0930    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  8  6  1  1  0  0  0
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
121396

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
227

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQBCALAAgAIAACQGAAAAAAAAAAAAIGIAACCABIAgCAEQAAEFgIQAACsJgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-ureidopentanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-ureidopentanedioic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-(carbamoylamino)pentanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-(aminocarbonylamino)pentanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-ureidoglutaric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
LCQLHJZYVOQKHU-VKHMYHEASA-N

>  <PUBCHEM_XLOGP3>
-2.4

>  <PUBCHEM_EXACT_MASS>
190.058971

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H10N2O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
190.154

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CC(=O)O)C(C(=O)O)NC(=O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CC(=O)O)[C@@H](C(=O)O)NC(=O)N

>  <PUBCHEM_CACTVS_TPSA>
130

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
190.058971

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
8  6  5

$$$$
121935
  Marvin  02260917012D          

 29 32  0  0  1  0            999 V2000
    8.3624    0.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -3.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413   -0.5862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5413   -1.4112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269   -1.8237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1124   -1.4112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3219   -0.3348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269   -0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3219   -1.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617   -1.8294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1124   -0.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8034   -0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8401   -2.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    0.4494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5413    0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -2.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -1.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992   -3.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680   -1.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -3.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8346    1.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149   -1.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -2.6946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7941    0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419    1.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8981    2.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7054    2.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2564    1.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9617    3.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  1  0  0  0
 23  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  1  0  0  0
  5  6  1  0  0  0  0
  5 13  1  6  0  0  0
  6 10  1  0  0  0  0
  6 11  1  1  0  0  0
  7 12  1  1  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  1  0  0  0
 13 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  1  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
121935

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
638

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGCIAAAAGgAACAAAD1SggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-hydroxy-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methyl-heptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
MCKLJFJEQRYRQT-APGJSSKUSA-N

>  <PUBCHEM_XLOGP3>
6.9

>  <PUBCHEM_EXACT_MASS>
402.349781

>  <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
402.65294

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCC[C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O

>  <PUBCHEM_CACTVS_TPSA>
40.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.349781

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
29

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
14  1  5
10  19  5
23  2  5
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6

$$$$
122121
  Marvin  02260917012D          

 22 21  0  0  1  0            999 V2000
   11.6529    0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963   -0.5404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529   -0.1279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7949   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -0.5404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6515   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818   -0.1279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
 12  2  1  6  0  0  0
  3 20  1  0  0  0  0
 16  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
122121

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
226

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYCAABAAgAAAAAAAAAAAAAAAAAAAIAAAAADEAIAgAAAQAAHEAABAAHQwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4R)-2-aminooctadecane-1,3,4-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4R)-2-aminooctadecane-1,3,4-triol

>  <PUBCHEM_IUPAC_NAME>
(2S,3S,4R)-2-aminooctadecane-1,3,4-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4R)-2-azanyloctadecane-1,3,4-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4R)-2-aminooctadecane-1,3,4-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
AERBNCYCJBRYDG-KSZLIROESA-N

>  <PUBCHEM_XLOGP3_AA>
4.6

>  <PUBCHEM_EXACT_MASS>
317.292994

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H39NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
317.50716

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCC(C(C(CO)N)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O

>  <PUBCHEM_CACTVS_TPSA>
86.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
317.292994

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
8  1  5
12  2  6
16  4  6

$$$$
122281
  Marvin  02260917012D          

 33 37  0  0  1  0            999 V2000
    8.6285    0.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5784    2.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8661    0.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035   -0.5553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -1.2321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6285   -1.9843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2786   -1.9843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5161    0.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5161   -1.2698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    1.2862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5414    0.4612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269    0.0487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3220    1.5376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1125    0.4612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3220    0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269    1.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035    0.8737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1125    1.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617    0.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -0.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970    0.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0410    0.1591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5833   -1.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6285   -0.5553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8150    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -0.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0410   -1.2698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2786   -0.5553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8661   -1.2698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1036   -0.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  6  0  0  0
 25  1  1  6  0  0  0
 13  2  1  1  0  0  0
  3 25  1  0  0  0  0
  3 31  1  0  0  0  0
 27  4  1  1  0  0  0
  5 29  1  0  0  0  0
 30  6  1  6  0  0  0
 32  7  1  1  0  0  0
  8 33  1  0  0  0  0
  9 33  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  1  0  0  0
 11 12  1  0  0  0  0
 11 15  1  1  0  0  0
 12 14  1  0  0  0  0
 12 19  1  6  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  1  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 26  1  0  0  0  0
 24 28  2  0  0  0  0
 25 27  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  6  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
122281

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
747

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAYAAAAA0YMEAAAAAAGDBAAAAGgAACAAADxSwmAMyDoAABgCIAiDSCAICAAAgIAAIiAFGCIgZNjaCERaicAAl4BEPmAfK7PxPoAABAAAQAADAAAYAACAAAIAADCAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R,6R)-6-[[(8R,9S,13S,14S,16R,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R,6R)-6-[[(8R,9S,13S,14S,16R,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R,6R)-6-[[(8R,9S,13S,14S,16R,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R,6R)-6-[[(8R,9S,13S,14S,16R,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxy-oxane-2-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R,6R)-6-[[(8R,9S,13S,14S,16R,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
FQYGGFDZJFIDPU-JRSYHJKYSA-N

>  <PUBCHEM_XLOGP3>
1.1

>  <PUBCHEM_EXACT_MASS>
464.204633

>  <PUBCHEM_MOLECULAR_FORMULA>
C24H32O9

>  <PUBCHEM_MOLECULAR_WEIGHT>
464.50548

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)OC4C(C(C(C(O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O

>  <PUBCHEM_CACTVS_TPSA>
157

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.204633

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
33

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
9

>  <PUBCHEM_BONDANNOTATIONS>
17  1  6
25  1  6
10  20  5
11  34  6
12  35  5
14  37  6
13  2  5
21  23  8
21  24  8
23  26  8
24  28  8
26  29  8
28  29  8
31  33  6
27  4  5
30  6  6
32  7  5

$$$$
122336
  Marvin  02260917012D          

 27 28  0  0  1  0            999 V2000
    2.8075   -0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0944    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8089    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8089    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0944    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  2  0  0  0  0
 16  2  1  6  0  0  0
 19  2  1  1  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 19  1  0  0  0  0
  4 25  1  0  0  0  0
 17  5  1  6  0  0  0
 18  6  1  1  0  0  0
 20  7  1  6  0  0  0
 21  8  1  1  0  0  0
 23  9  1  6  0  0  0
 24 10  1  1  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  6  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
122336

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
528

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

>  <PUBCHEM_CACTVS_HBOND_DONOR>
9

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAIAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAGgAACCAACBSwgAMACAAABxAAQAAAAIAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
LABSPYBHMPDTEL-LIZSDCNHSA-N

>  <PUBCHEM_XLOGP3_AA>
-5.8

>  <PUBCHEM_EXACT_MASS>
422.082542

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H23O14P

>  <PUBCHEM_MOLECULAR_WEIGHT>
422.276381

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OC2C(C(C(C(O2)COP(=O)(O)O)O)O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
236

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.082542

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
27

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
24  10  5
16  2  6
19  2  5
22  26  5
25  27  6
17  5  6
18  6  5
20  7  6
21  8  5
23  9  6

$$$$
122357
  Marvin  02260917012D          

 12 11  0  0  1  0            999 V2000
    2.8075   -0.2063    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 10  1  0  0  0  0
  9  3  1  1  0  0  0
 11  4  1  6  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
122357

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
186

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACBSggAIAAAAAAxAIQAgQgIIAAAAAAAAAAAFAAAABEBQAAAAAQAAFIAABAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3R)-2,3-dihydroxy-4-oxo-butyl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3R)-2,3-dihydroxy-4-oxobutyl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
[(2R,3R)-2,3-dihydroxy-4-oxobutyl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3R)-2,3-dihydroxy-4-oxo-butyl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3R)-2,3-dihydroxy-4-keto-butyl] dihydrogen phosphate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
NGHMDNPXVRFFGS-IUYQGCFVSA-N

>  <PUBCHEM_XLOGP3_AA>
-3.3

>  <PUBCHEM_EXACT_MASS>
200.008589

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H9O7P

>  <PUBCHEM_MOLECULAR_WEIGHT>
200.083821

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C=O)O)O)OP(=O)(O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H]([C@H](C=O)O)O)OP(=O)(O)O

>  <PUBCHEM_CACTVS_TPSA>
124

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
200.008589

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
6

>  <PUBCHEM_BONDANNOTATIONS>
9  3  5
11  4  6

$$$$
123409
  Marvin  02260917012D          

 23 22  0  0  0  0            999 V2000
    4.2365    1.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2393    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9538    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6682    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 20  2  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
123409

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
252

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgAIAACQCAAAAAAAAAAAAAEAAAABEBIAAAACQAAFAAADAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-hydroxy-1-(hydroxymethyl)ethyl] hexadecanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
hexadecanoic acid [2-hydroxy-1-(hydroxymethyl)ethyl] ester

>  <PUBCHEM_IUPAC_NAME>
1,3-dihydroxypropan-2-yl hexadecanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-dihydroxypropan-2-yl hexadecanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
palmitic acid (2-hydroxy-1-methylol-ethyl) ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-18(16-20)17-21/h18,20-21H,2-17H2,1H3

>  <PUBCHEM_NIST_INCHIKEY>
BBNYCLAREVXOSG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
6.1

>  <PUBCHEM_EXACT_MASS>
330.27701

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H38O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
330.50262

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC(=O)OC(CO)CO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(=O)OC(CO)CO

>  <PUBCHEM_CACTVS_TPSA>
66.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.27701

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
123804
  Marvin  02260917012D          

 24 24  0  0  1  0            999 V2000
    3.5220    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -4.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.5063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    3.5063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    4.7439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  4 23  1  0  0  0  0
 10  5  1  1  0  0  0
  5 15  1  0  0  0  0
 12  6  1  1  0  0  0
  7 16  1  0  0  0  0
  7 24  2  0  0  0  0
  8 24  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
123804

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
445

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCzBmAQxDoLAAgCoAiHSPAACAAEgIAAIiIGOCIgKZjKCkTOUcAAk1hGYmAeY2aCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-pentanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-5-guanidinopentanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-valeric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
JXNRXNCCROJZFB-RYUDHWBXSA-N

>  <PUBCHEM_XLOGP3>
-4.3

>  <PUBCHEM_EXACT_MASS>
337.175004

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H23N5O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
337.37422

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CC(C(=O)NC(CCCN=C(N)N)C(=O)O)N)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N)O

>  <PUBCHEM_CACTVS_TPSA>
177

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
337.175004

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
8

>  <PUBCHEM_BONDANNOTATIONS>
17  19  8
17  20  8
19  21  8
20  22  8
21  23  8
22  23  8
10  5  5
12  6  5

$$$$
123831
  Marvin  02260917012D          

 14 13  0  0  1  0            999 V2000
    5.9370    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  9  3  1  6  0  0  0
  4 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
123831

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
215

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQDCANAAgAoAACQLAAAAAEAAAABAIGIAACCABIAgAAAQAAEEAAAAACYEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-5-[[amino(dimethylamino)methylene]amino]pentanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-5-[[amino(dimethylamino)methylene]amino]pentanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-5-[[amino(dimethylamino)methylidene]amino]pentanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-5-[[azanyl(dimethylamino)methylidene]amino]pentanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-5-[[amino(dimethylamino)methylene]amino]valeric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
YDGMGEXADBMOMJ-LURJTMIESA-N

>  <PUBCHEM_XLOGP3_AA>
-3.6

>  <PUBCHEM_EXACT_MASS>
202.142976

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H18N4O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
202.25412

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C(=NCCCC(C(=O)O)N)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C(=NCCC[C@@H](C(=O)O)N)N

>  <PUBCHEM_CACTVS_TPSA>
105

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
202.142976

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
9  3  6

$$$$
124886
  Marvin  02260917012D          

 20 19  0  0  1  0            999 V2000
    6.3799   -1.1096    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.5404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.1279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.5404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  2  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6 20  1  0  0  0  0
  7 20  2  0  0  0  0
 13  8  1  6  0  0  0
  8 15  1  0  0  0  0
 14  9  1  1  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
124886

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
389

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASACALAAgQIAAGQGAAAAAAAAAAAAIGIAAACQBIAgCAUQAAEFgCQAACcFwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-(mercaptomethyl)-2-oxoethyl]amino]-5-oxopentanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanyl-propan-2-yl]amino]-5-oxo-pentanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-2-keto-1-(mercaptomethyl)ethyl]amino]-5-keto-valeric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
RWSXRVCMGQZWBV-WDSKDSINSA-N

>  <PUBCHEM_XLOGP3_AA>
-4.5

>  <PUBCHEM_EXACT_MASS>
307.083806

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H17N3O6S

>  <PUBCHEM_MOLECULAR_WEIGHT>
307.32348

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
159

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.083806

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
4

>  <PUBCHEM_BONDANNOTATIONS>
13  8  6
14  9  5

$$$$
128869
  Marvin  02260917012D          

 13 12  0  0  1  0            999 V2000
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  9  2  1  6  0  0  0
 10  3  1  1  0  0  0
 11  4  1  6  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
128869

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
170

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
RGHNJXZEOKUKBD-MGCNEYSASA-N

>  <PUBCHEM_XLOGP3_AA>
-3.4

>  <PUBCHEM_EXACT_MASS>
196.058303

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O7

>  <PUBCHEM_MOLECULAR_WEIGHT>
196.15528

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(C(C(=O)O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
139

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.058303

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
8  1  5
9  2  6
10  3  5
11  4  6

$$$$
131204
  Marvin  02260917012D          

 14 13  0  0  1  0            999 V2000
    4.2365    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.0784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345   -1.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095    0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  2  8  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
131204

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
182

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADhThgAYCAALAAgAIAAEQEAIAAAAAAAAAAIFIAAACEBAAgAAEQAAHFgCQAAAiAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-butanamide

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide

>  <PUBCHEM_IUPAC_NAME>
(2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-butanamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-butyramide

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
SNPLKNRPJHDVJA-ZETCQYMHSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.9

>  <PUBCHEM_EXACT_MASS>
205.131408

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H19NO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
205.25146

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(CO)C(C(=O)NCCCO)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(CO)[C@H](C(=O)NCCCO)O

>  <PUBCHEM_CACTVS_TPSA>
89.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
205.131408

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
7  1  5

$$$$
134310
  Marvin  02260917012D          

 15 15  0  0  0  0            999 V2000
    5.6655   -0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
134310

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
206

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAiDSCAICCAAgIAAIiABGCIgNNyKEMR6CeCClwBULuAeA4CwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-(hydroxymethyl)-3-methoxy-phenoxy]acetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(hydroxymethyl)-3-methoxyphenoxy]acetic acid

>  <PUBCHEM_IUPAC_NAME>
2-[4-(hydroxymethyl)-3-methoxyphenoxy]acetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(hydroxymethyl)-3-methoxy-phenoxy]ethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-methoxy-4-methylol-phenoxy)acetic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H12O5/c1-14-9-4-8(15-6-10(12)13)3-2-7(9)5-11/h2-4,11H,5-6H2,1H3,(H,12,13)

>  <PUBCHEM_NIST_INCHIKEY>
ZKDXHLFLKKWCBY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.6

>  <PUBCHEM_EXACT_MASS>
212.068473

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H12O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
212.19928

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)OCC(=O)O)CO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)OCC(=O)O)CO

>  <PUBCHEM_CACTVS_TPSA>
76

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
212.068473

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
6  7  8
6  9  8
7  10  8
8  10  8
8  11  8
9  11  8

$$$$
145742
  Marvin  02260917012D          

  8  8  0  0  1  0            999 V2000
    4.3828    0.4358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413   -0.9233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -0.3463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850    0.1387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7301    0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    0.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697   -0.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
145742

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
103

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACALAAgAIAACQCAAAAAAAAAAAAIGIAAACABIAgCAEQAAEEACQAACYEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-pyrrolidine-2-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-pyrrolidinecarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-pyrrolidine-2-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-pyrrolidine-2-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-proline

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
ONIBWKKTOPOVIA-BYPYZUCNSA-N

>  <PUBCHEM_XLOGP3>
-2.5

>  <PUBCHEM_EXACT_MASS>
115.063329

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H9NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
115.13046

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(NC1)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@H](NC1)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
49.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
115.063329

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
4  8  5

$$$$
150923
  Marvin  02260917012D          

 11 12  0  0  1  0            999 V2000
    5.1662    0.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.8129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    0.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
150923

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
178

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHgAQAAAADQiBmAAywILAAACIAiVSUACCAAAhAgAIiAEAZIgIIDLAlZGEIAhglADIyAcciMCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methylindolin-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-2-indolinone

>  <PUBCHEM_IUPAC_NAME>
3-methyl-1,3-dihydroindol-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-1,3-dihydroindol-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methyloxindole

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11)

>  <PUBCHEM_NIST_INCHIKEY>
BBZCPUCZKLTAJQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.3

>  <PUBCHEM_EXACT_MASS>
147.068414

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H9NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
147.17386

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2=CC=CC=C2NC1=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C2=CC=CC=C2NC1=O

>  <PUBCHEM_CACTVS_TPSA>
29.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
147.068414

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
3  7  3
4  5  8
4  8  8
5  9  8
8  10  8
9  11  8

$$$$
150929
  Marvin  02260917012D          

  8  7  0  0  1  0            999 V2000
    3.5220   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
150929

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
80.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAIAACQCAAAAAAAAAAAAAEAAAABEBQAAAAAQAAFIAABAABCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,4-dihydroxybutanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3,4-dihydroxybutanoic acid

>  <PUBCHEM_IUPAC_NAME>
3,4-dihydroxybutanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,4-dihydroxybutanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4-dihydroxybutyric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8)

>  <PUBCHEM_NIST_INCHIKEY>
DZAIOXUZHHTJKN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.6

>  <PUBCHEM_EXACT_MASS>
120.042259

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H8O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
120.10392

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(CO)O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(CO)O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
77.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
120.042259

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  9  3

$$$$
151138
  Marvin  02260917012D          

 10 10  0  0  0  0            999 V2000
    2.3645   -1.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
151138

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
125

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADRSggAIACAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAEBIAAAAAQAAEAAAAAAGI7CTOAAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxycyclohexanecarboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxycyclohexanecarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
4-hydroxycyclohexane-1-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-hydroxycyclohexane-1-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxycyclohexanecarboxylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)

>  <PUBCHEM_NIST_INCHIKEY>
HCFRWBBJISAZNK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.3

>  <PUBCHEM_EXACT_MASS>
144.078644

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H12O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
144.16838

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(CCC1C(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(CCC1C(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
144.078644

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
151152
  Marvin  02260917012D          

  9  8  0  0  1  0            999 V2000
    4.2365    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  7  2  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
151152

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
101

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBQAAAAAQAAFIAABAABCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R)-2,3,4-trihydroxybutanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R)-2,3,4-trihydroxybutanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S,3R)-2,3,4-trihydroxybutanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R)-2,3,4-trihydroxybutanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R)-2,3,4-trihydroxybutyric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
JPIJQSOTBSSVTP-GBXIJSLDSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.1

>  <PUBCHEM_EXACT_MASS>
136.037173

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H8O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
136.10332

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(=O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H]([C@@H](C(=O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
98

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
136.037173

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
6  1  6
7  2  6

$$$$
151491
  Marvin  02260917012D          

 11 11  0  0  1  0            999 V2000
    2.0930   -1.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.0335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546    1.3435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.3790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1894    1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345    2.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095    2.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  7  4  1  1  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
151491

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
151

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAYCAAACCjBkgQ8iJJIAgCqADD3TACQBAARggAYUKG4ZBACQIhAQUAUxAgCGADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-pyrazol-1-yl-propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-(1-pyrazolyl)propanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-pyrazol-1-ylpropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-3-pyrazol-1-yl-propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-pyrazol-1-yl-propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)/t5-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
PIGOPELHGLPKLL-YFKPBYRVSA-N

>  <PUBCHEM_XLOGP3_AA>
-3.4

>  <PUBCHEM_EXACT_MASS>
155.069477

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H9N3O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
155.15456

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN(N=C1)CC(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN(N=C1)C[C@@H](C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
81.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
155.069477

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
3  5  8
3  8  8
7  4  5
5  11  8
8  10  8

$$$$
152867
  Marvin  02260917012D          

 13 12  0  0  1  0            999 V2000
    4.2365   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
152867

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
191

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAIAAiQiAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3,4,5-tetrahydroxy-6-oxo-hexanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2,3,4,5-tetrahydroxy-6-oxohexanoic acid

>  <PUBCHEM_IUPAC_NAME>
2,3,4,5-tetrahydroxy-6-oxohexanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3,4,5-tetrahydroxy-6-oxo-hexanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3,4,5-tetrahydroxy-6-keto-hexanoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)

>  <PUBCHEM_NIST_INCHIKEY>
IAJILQKETJEXLJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-2.6

>  <PUBCHEM_EXACT_MASS>
194.042653

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H10O7

>  <PUBCHEM_MOLECULAR_WEIGHT>
194.1394

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(=O)C(C(C(C(C(=O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(=O)C(C(C(C(C(=O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
135

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.042653

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
41

>  <PUBCHEM_BONDANNOTATIONS>
10  16  3
11  17  3
8  14  3
9  15  3

$$$$
154417
  Marvin  02260917012D          

 21 23  0  0  1  0            999 V2000
    5.0380   -0.8378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524    0.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1815   -2.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6974    1.8724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033    0.2647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0897    1.0617    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7919   -0.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783    0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698   -0.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372    0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235   -0.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099    2.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524   -0.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4669   -0.8378    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1815   -0.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4669   -1.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8959   -0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1815    0.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6104   -0.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8959    0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6104    0.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  5  4  1  6  0  0  0
  6  4  1  1  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
154417

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
353

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAABgAAAAABAAAAHgAACAAADTzhmAYyCIMABgCIAiDSCAACAAAgAAAIiAEIAIgIMDaAlRCGYAAn4AGIiAeYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenyl-propanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-3-hydroxy-2-phenylpropanoic acid [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester

>  <PUBCHEM_IUPAC_NAME>
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenyl-propanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-3-hydroxy-2-phenyl-propionic acid [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
RKUNBYITZUJHSG-VFSICIBPSA-N

>  <PUBCHEM_XLOGP3>
1.8

>  <PUBCHEM_EXACT_MASS>
289.167794

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H23NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
289.36942

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)[C@H](CO)C3=CC=CC=C3

>  <PUBCHEM_CACTVS_TPSA>
49.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
289.167794

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
14  16  5
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
20  21  8
5  22  5
6  23  6

$$$$
156807
  Marvin  02260917012D          

 19 19  0  0  1  0            999 V2000
    4.5080    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.8405    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4280    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7935    1.5222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935    2.3472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0791    1.1096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5080    2.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
 10  2  1  6  0  0  0
 11  3  1  1  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
>  <PUBCHEM_COMPOUND_CID>
156807

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
311

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAECAAACBzhkAYwwIIQQgChADRjRwSCAAAgAgAoiAAwZIoJMCKAkZGAYABlgAAJyAfQAAAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4R)-5-(4-nitrophenyl)iminopentane-1,2,3,4-tetrol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4R)-5-(4-nitrophenyl)iminopentane-1,2,3,4-tetrol

>  <PUBCHEM_IUPAC_NAME>
(2R,3R,4R)-5-(4-nitrophenyl)iminopentane-1,2,3,4-tetrol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4R)-5-(4-nitrophenyl)iminopentane-1,2,3,4-tetrol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4R)-5-(4-nitrophenyl)iminopentane-1,2,3,4-tetrol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C11H14N2O6/c14-6-10(16)11(17)9(15)5-12-7-1-3-8(4-2-7)13(18)19/h1-5,9-11,14-17H,6H2/t9-,10-,11-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
KGZKBJWBUXFFPS-GMTAPVOTSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.1

>  <PUBCHEM_EXACT_MASS>
270.085186

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H14N2O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
270.23866

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1N=CC(C(C(CO)O)O)O)[N+](=O)[O-]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1N=C[C@H]([C@H]([C@@H](CO)O)O)O)[N+](=O)[O-]

>  <PUBCHEM_CACTVS_TPSA>
136

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.085186

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
9

>  <PUBCHEM_BONDANNOTATIONS>
9  1  6
14  15  8
14  16  8
15  18  8
16  19  8
17  18  8
17  19  8
10  2  6
11  3  5

$$$$
158980
  Marvin  02260917012D          

 10  9  0  0  1  0            999 V2000
    2.3645   -1.4438    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  4  9  2  0  0  0  0
  7  5  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
158980

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
148

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCABAAgoIAACQCEBAAAAAABAAAIGAAAACABAgAAAAQAAEEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-4-methylsulfinyl-butanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-4-methylsulfinylbutanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-4-methylsulfinylbutanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-4-methylsulfinyl-butanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-4-methylsulfinyl-butyric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
QEFRNWWLZKMPFJ-YGVKFDHGSA-N

>  <PUBCHEM_XLOGP3>
-4.1

>  <PUBCHEM_EXACT_MASS>
165.045964

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H11NO3S

>  <PUBCHEM_MOLECULAR_WEIGHT>
165.21074

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CS(=O)CCC(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CS(=O)CC[C@@H](C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
80.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
165.045964

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
1  10  3
7  5  6

$$$$
159660
  Marvin  02260917012D          

 13 12  0  0  1  0            999 V2000
    5.3330    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.8563    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  CHG  1   3   1
M  END
>  <PUBCHEM_COMPOUND_CID>
159660

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
164

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCANAAgAIAACQCAAAAAAAAAAAAIGIAAACABIAgAAEQAAEEAAAAAGYSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(5-amino-6-hydroxy-6-oxo-hexyl)-trimethyl-ammonium

>  <PUBCHEM_IUPAC_CAS_NAME>
(5-amino-6-hydroxy-6-oxohexyl)-trimethylammonium

>  <PUBCHEM_IUPAC_NAME>
(5-amino-6-hydroxy-6-oxohexyl)-trimethylazanium

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5-azanyl-6-hydroxy-6-oxo-hexyl)-trimethyl-azanium

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5-amino-6-hydroxy-6-keto-hexyl)-trimethyl-ammonium

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1

>  <PUBCHEM_NIST_INCHIKEY>
MXNRLFUSFKVQSK-UHFFFAOYSA-O

>  <PUBCHEM_XLOGP3>
-2.1

>  <PUBCHEM_EXACT_MASS>
189.160303

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H21N2O2+

>  <PUBCHEM_MOLECULAR_WEIGHT>
189.27524

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+](C)(C)CCCCC(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+](C)(C)CCCCC(C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
63.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
189.160303

>  <PUBCHEM_TOTAL_CHARGE>
1

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
12  31  3

$$$$
159664
  Marvin  02260917012D          

  9  8  0  0  0  0            999 V2000
    4.5080   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
159664

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
118

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACASAgAACCAAAAgAIAICQCAIAAAAAAAAAAAFAAAAAABIAAAAAQAAEAAAAAAGISAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-oxohexanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-oxohexanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-oxohexanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-oxohexanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ketohexanoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)

>  <PUBCHEM_NIST_INCHIKEY>
XNIHZNNZJHYHLC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1

>  <PUBCHEM_EXACT_MASS>
130.062994

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H10O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
130.1418

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(=O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(=O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
54.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
130.062994

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

$$$$
159793
  Marvin  02260917012D          

 13 12  0  0  1  0            999 V2000
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  9  2  1  1  0  0  0
 10  3  1  1  0  0  0
  4 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
159793

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
201

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAIAICQCAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxo-hexanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid

>  <PUBCHEM_IUPAC_NAME>
(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxo-hexanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-keto-hexanoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3+,4-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
VBUYCZFBVCCYFD-FLRLBIABSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.9

>  <PUBCHEM_EXACT_MASS>
194.042653

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H10O7

>  <PUBCHEM_MOLECULAR_WEIGHT>
194.1394

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(C(=O)C(=O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H]([C@@H]([C@H](C(=O)C(=O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
135

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.042653

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
41

>  <PUBCHEM_BONDANNOTATIONS>
8  1  5
9  2  5
10  3  5

$$$$
160450
  Marvin  02260917012D          

 14 14  0  0  1  0            999 V2000
    5.6655   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  7  4  1  1  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
160450

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
210

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCzBmAQwzoBAAgCIAiTSSACCAAAgIgAIiIGHbIgKJjKSkZOAcABk0BEI2AeYyKCOIAAAQAAAEABAAACAAAAgAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-(3-amino-4-hydroxy-phenyl)propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-3-(3-azanyl-4-hydroxy-phenyl)propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-(3-amino-4-hydroxy-phenyl)propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H12N2O3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,10-11H2,(H,13,14)/t7-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
POGSZHUEECCEAP-ZETCQYMHSA-N

>  <PUBCHEM_XLOGP3>
-3.1

>  <PUBCHEM_EXACT_MASS>
196.084792

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H12N2O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
196.20318

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1CC(C(=O)O)N)N)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C[C@@H](C(=O)O)N)N)O

>  <PUBCHEM_CACTVS_TPSA>
110

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.084792

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
7

>  <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  14  8
12  14  8
7  4  5
8  10  8
8  9  8
9  11  8

$$$$
160514
  Marvin  02260917012D          

 23 23  0  0  1  0            999 V2000
    3.5220   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0930   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
 14  2  1  1  0  0  0
 17  2  1  6  0  0  0
 12  3  1  6  0  0  0
 13  4  1  1  0  0  0
 15  5  1  6  0  0  0
 18  6  1  1  0  0  0
 19  7  1  6  0  0  0
  8 20  1  0  0  0  0
 21  9  1  1  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
160514

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
343

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
9

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4R,5R)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyhexane-1,2,3,5,6-pentol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4R,5R)-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]hexane-1,2,3,5,6-pentol

>  <PUBCHEM_IUPAC_NAME>
(2S,3R,4R,5R)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4R,5R)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4R,5R)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyhexane-1,2,3,5,6-pentol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
VQHSOMBJVWLPSR-WELRSGGNSA-N

>  <PUBCHEM_XLOGP3_AA>
-5.2

>  <PUBCHEM_EXACT_MASS>
344.131862

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H24O11

>  <PUBCHEM_MOLECULAR_WEIGHT>
344.31236

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OC(C(CO)O)C(C(CO)O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
201

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.131862

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
16  20  5
14  2  5
17  2  6
12  3  6
13  4  5
15  5  6
18  6  5
19  7  6
21  9  5

$$$$
160520
  Marvin  02260917012D          

 30 33  0  0  1  0            999 V2000
    5.8269    0.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594   -2.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -2.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414   -0.2729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5414   -1.0979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269   -1.5104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1125   -1.0979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3617   -1.5161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3220   -0.0215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269    0.1396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1125   -0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -2.3755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3220   -1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -2.3697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8035   -0.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -1.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    0.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5784    0.7626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5833   -2.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681   -0.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -1.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -2.3814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3856    0.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0274    1.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6420    1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4493    1.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    2.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5128    2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1546    3.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
 14  2  1  6  0  0  0
 23  3  1  6  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  1  0  0  0
  5  6  1  0  0  0  0
  5 13  1  1  0  0  0
  6  7  1  6  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  1  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  1  0  0  0
  9 15  1  1  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 12 16  1  6  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 22  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  6  0  0  0
 23 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
160520

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
605

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGA4PQPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol

>  <PUBCHEM_IUPAC_NAME>
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C27H48O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
RIVQQZVHIVNQFH-XJZYBRFWSA-N

>  <PUBCHEM_XLOGP3_AA>
6.7

>  <PUBCHEM_EXACT_MASS>
420.360345

>  <PUBCHEM_MOLECULAR_FORMULA>
C27H48O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
420.66822

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C

>  <PUBCHEM_CACTVS_TPSA>
60.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.360345

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
30

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  1  6
12  38  5
19  25  6
14  2  6
23  3  6
4  18  5
5  31  6
6  32  5
7  33  6
8  21  5
9  34  6

$$$$
161166
  Marvin  02260917012D          

 15 15  0  0  1  0            999 V2000
    2.8075    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.5222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.9529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  7  4  1  6  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
161166

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
255

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCzBmAQwyIBAAgCIAqTSSACCAAAkAgAIiIGAZMgKIDqAlZGAYYBkkAAIycebyLCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-4-(2-aminophenyl)-4-oxo-butanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-4-(2-azanylphenyl)-4-oxo-butanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-4-(2-aminophenyl)-4-keto-butyric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
YGPSJZOEDVAXAB-QMMMGPOBSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.2

>  <PUBCHEM_EXACT_MASS>
208.084792

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H12N2O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
208.21388

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N

>  <PUBCHEM_CACTVS_TPSA>
106

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.084792

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
7

>  <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  14  8
13  15  8
14  15  8
7  4  6
9  10  8
9  11  8

$$$$
165577
  Marvin  02260917012D          

 23 23  0  0  1  0            999 V2000
    3.5220   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.3967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -1.9842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -1.9842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.1592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -1.1592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    0.0784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0930   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.4909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.3159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 15  2  1  6  0  0  0
 17  2  1  6  0  0  0
 12  3  1  1  0  0  0
 13  4  1  6  0  0  0
 14  5  1  6  0  0  0
  6 18  1  0  0  0  0
 19  7  1  6  0  0  0
  8 20  1  0  0  0  0
 21  9  1  6  0  0  0
 10 22  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 18  1  1  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
165577

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
378

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
8

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAIAIAQAAIAAAAAAAAAAAFAAAAREBYAAAAiQAAFIAAHAAHKZAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,4S,5R)-1,3,4,6-tetrahydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexan-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(3S,4S,5R)-1,3,4,6-tetrahydroxy-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2-hexanone

>  <PUBCHEM_IUPAC_NAME>
(3S,4S,5R)-1,3,4,6-tetrahydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,4S,5R)-1,3,4,6-tetrahydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hexan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4S,5R)-1,3,4,6-tetrahydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hexan-2-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h5-15,17-21H,1-3H2/t5-,6-,7-,8-,9-,10+,11-,12+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
DXALOGXSFLZLLN-WTZPKTTFSA-N

>  <PUBCHEM_XLOGP3_AA>
-4.8

>  <PUBCHEM_EXACT_MASS>
342.116212

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O11

>  <PUBCHEM_MOLECULAR_WEIGHT>
342.29648

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OC(CO)C(C(C(=O)CO)O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H](CO)[C@H]([C@@H](C(=O)CO)O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
197

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.116212

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
8

>  <PUBCHEM_BONDANNOTATIONS>
16  18  5
15  2  6
17  2  6
12  3  5
13  4  6
14  5  6
19  7  6
21  9  6

$$$$
166768
  Marvin  02260917012D          

 11 11  0  0  1  0            999 V2000
    3.7934    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
166768

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
164

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAACAAADBShmAIwBoAAAgCQBiBCAAACAAAgIAAIiAAGCIgItiKCERKAcAAkwBEImA+A4KQOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-2-(4-hydroxyphenyl)acetonitrile

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-2-(4-hydroxyphenyl)acetonitrile

>  <PUBCHEM_IUPAC_NAME>
2-hydroxy-2-(4-hydroxyphenyl)acetonitrile

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxy-2-(4-hydroxyphenyl)ethanenitrile

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-2-(4-hydroxyphenyl)acetonitrile

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H

>  <PUBCHEM_NIST_INCHIKEY>
HOOOPXDSCKBLFG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.7

>  <PUBCHEM_EXACT_MASS>
149.047678

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H7NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
149.14668

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C(C#N)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C(C#N)O)O

>  <PUBCHEM_CACTVS_TPSA>
64.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
149.047678

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
5  4  3
4  6  8
4  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$
169019
  Marvin  02260917012D          

  8  7  0  0  1  0            999 V2000
    4.2365    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  6  2  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
169019

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
48

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAAAQAAFAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R)-butane-1,2,3,4-tetrol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R)-butane-1,2,3,4-tetrol

>  <PUBCHEM_IUPAC_NAME>
(2R,3R)-butane-1,2,3,4-tetrol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R)-butane-1,2,3,4-tetrol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R)-butane-1,2,3,4-tetrol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
UNXHWFMMPAWVPI-QWWZWVQMSA-N

>  <PUBCHEM_XLOGP3>
-2.3

>  <PUBCHEM_EXACT_MASS>
122.057909

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H10O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
122.1198

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(CO)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H]([C@@H](CO)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
80.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
122.057909

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  1  6
6  2  6

$$$$
171161
  Marvin  02260917012D          

 19 19  0  0  0  0            999 V2000
    5.6655   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  2  0  0  0  0
  3 16  2  0  0  0  0
  4 18  2  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
171161

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
333

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADAzBmAYyxoLABACIAqVS0ACCCAAlIgAIiIEObMgMJjrEtZuEMahk1hHI6ce6yLCOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(2-formamido-5-methoxy-phenyl)-3-oxo-propyl]acetamide

>  <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(2-formamido-5-methoxyphenyl)-3-oxopropyl]acetamide

>  <PUBCHEM_IUPAC_NAME>
N-[3-(2-formamido-5-methoxyphenyl)-3-oxopropyl]acetamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(2-formamido-5-methoxy-phenyl)-3-oxo-propyl]ethanamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(2-formamido-5-methoxy-phenyl)-3-keto-propyl]acetamide

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C13H16N2O4/c1-9(17)14-6-5-13(18)11-7-10(19-2)3-4-12(11)15-8-16/h3-4,7-8H,5-6H2,1-2H3,(H,14,17)(H,15,16)

>  <PUBCHEM_NIST_INCHIKEY>
JYWNYMJKURVPFH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.6

>  <PUBCHEM_EXACT_MASS>
264.111007

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H16N2O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
264.27714

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NCCC(=O)C1=C(C=CC(=C1)OC)NC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NCCC(=O)C1=C(C=CC(=C1)OC)NC=O

>  <PUBCHEM_CACTVS_TPSA>
84.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
264.111007

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
14

>  <PUBCHEM_BONDANNOTATIONS>
11  14  8
12  13  8
13  15  8
14  15  8
8  11  8
8  12  8

$$$$
171548
  Marvin  02260917012D          

 16 17  0  0  1  0            999 V2000
    5.0067   -1.4296    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160    2.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3577    2.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -0.7621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -2.0970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -1.0171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7445   -1.8421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5253   -0.7657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5253   -2.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7815    0.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5888    0.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8451    0.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6524    1.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9087    1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  7  5  1  6  0  0  0
  5 13  1  0  0  0  0
  8  6  1  6  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
171548

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
298

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAWJAAAAAAAAAAAAWAAAAAAAAHgQQCAAACCjFwASBCALAAggIAACQGAAAAAAAABAAAIEIAACAQBIggAAUQAAMFgIgAAGYyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]pentanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]pentanoic acid

>  <PUBCHEM_IUPAC_NAME>
5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]pentanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]pentanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(3aR,6S,6aS)-2-keto-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]valeric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
YBJHBAHKTGYVGT-ZKWXMUAHSA-N

>  <PUBCHEM_XLOGP3_AA>
0.3

>  <PUBCHEM_EXACT_MASS>
244.088163

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16N2O3S

>  <PUBCHEM_MOLECULAR_WEIGHT>
244.31064

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2

>  <PUBCHEM_CACTVS_TPSA>
78.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
244.088163

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
7  17  5
8  18  5
9  11  6

$$$$
177120
  Marvin  02260917012D          

 10  9  0  0  1  0            999 V2000
    2.8075   -0.0784    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.6361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -0.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  9  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
177120

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
174

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBCOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHggQCCAACCjJgAQACABAAhAIQACQCIAAAAAAAAAAAIGAAAACAAAAAAAAQAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-amino-3-phosphono-propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-amino-3-phosphonopropanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2R)-2-amino-3-phosphonopropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-azanyl-3-phosphono-propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-amino-3-phosphono-propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
LBTABPSJONFLPO-REOHCLBHSA-N

>  <PUBCHEM_XLOGP3_AA>
-5.2

>  <PUBCHEM_EXACT_MASS>
169.014009

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H8NO5P

>  <PUBCHEM_MOLECULAR_WEIGHT>
169.073081

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)N)P(=O)(O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H](C(=O)O)N)P(=O)(O)O

>  <PUBCHEM_CACTVS_TPSA>
121

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
169.014009

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
9  7  5

$$$$
187790
  Marvin  02260917012D          

 19 21  0  0  1  0            999 V2000
    6.0585    0.5529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0221    2.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4813    1.5248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.7989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -0.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.3238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -1.8127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.5613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.3238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734    0.2993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7896    0.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2757    1.6342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0599    1.3779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7283    1.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
 12  2  1  6  0  0  0
  3 14  1  0  0  0  0
  4 18  2  0  0  0  0
 10  5  1  1  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
187790

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
417

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEABgAAAHgAQCAAACBzhlgYFsBfMFgCoAQdxdACAgC0XEKABUAGoVECBWApAyCAeQIAPAALDAGCwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purin-6-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]-3H-purin-6-one

>  <PUBCHEM_IUPAC_NAME>
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]-3H-purin-6-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
YKBGVTZYEHREMT-KVQBGUIXSA-N

>  <PUBCHEM_XLOGP3>
-1.3

>  <PUBCHEM_EXACT_MASS>
267.096754

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H13N5O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
267.24132

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)CO)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)N)CO)O

>  <PUBCHEM_CACTVS_TPSA>
135

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
267.096754

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
6

>  <PUBCHEM_BONDANNOTATIONS>
13  14  5
15  17  8
17  18  8
12  2  6
10  5  5
5  15  8
5  16  8
6  15  8
6  19  8
7  16  8
7  17  8
8  18  8
8  19  8

$$$$
192826
  Marvin  02260917012D          

 34 36  0  0  1  0            999 V2000
    5.6655   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6655    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6655   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -2.8876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    2.8876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    3.3001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075    2.8876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799   -3.3001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.8876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
 17  2  1  6  0  0  0
 23  2  1  1  0  0  0
 21  3  1  6  0  0  0
 22  3  1  6  0  0  0
  4 23  1  0  0  0  0
  4 29  1  0  0  0  0
  5 26  1  0  0  0  0
  5 32  1  0  0  0  0
 18  6  1  1  0  0  0
 19  7  1  6  0  0  0
 24  8  1  1  0  0  0
 25  9  1  1  0  0  0
 27 10  1  6  0  0  0
 28 11  1  1  0  0  0
 30 12  1  6  0  0  0
 13 31  1  0  0  0  0
 32 14  1  6  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 31  1  1  0  0  0
 22 24  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 27  1  0  0  0  0
 26 33  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 34  1  6  0  0  0
 30 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
192826

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
641

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

>  <PUBCHEM_CACTVS_HBOND_DONOR>
11

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PgAAAAAAAAAAAAAAAAAAAAAAAAAkSJAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)-3-tetrahydropyranyl]oxy]-3-tetrahydropyranyl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-methylol-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
FYGDTMLNYKFZSV-PXXRMHSHSA-N

>  <PUBCHEM_XLOGP3_AA>
-6.9

>  <PUBCHEM_EXACT_MASS>
504.169035

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H32O16

>  <PUBCHEM_MOLECULAR_WEIGHT>
504.43708

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
269

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
504.169035

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
34

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
15

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
27  10  6
28  11  5
30  12  6
32  14  6
17  2  6
23  2  5
20  31  5
26  33  5
29  34  6
21  3  6
22  3  6
18  6  5
19  7  6
24  8  5
25  9  5

$$$$
193653
  Marvin  02260917012D          

 11 10  0  0  1  0            999 V2000
    3.0791   -0.0784    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.5717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  1  0  0  0  0
  5 11  2  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
193653

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
161

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASACABAAggIAACQCAAAAAAAABAAAIGAAAACAAAgAAAAQAAAEAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-amino-3-(carboxymethylthio)propanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-azanyl-3-(carboxymethylsulfanyl)propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-amino-3-(carboxymethylthio)propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
GBFLZEXEOZUWRN-VKHMYHEASA-N

>  <PUBCHEM_XLOGP3_AA>
-3.1

>  <PUBCHEM_EXACT_MASS>
179.025228

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H9NO4S

>  <PUBCHEM_MOLECULAR_WEIGHT>
179.19426

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)N)SCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H](C(=O)O)N)SCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
101

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
179.025228

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
7  6  6

$$$$
194988
  Marvin  02260917012D          

 22 22  0  0  1  0            999 V2000
    4.5080    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 16  2  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 21  2  0  0  0  0
  9  6  1  1  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
 13  7  1  6  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
194988

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
407

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCzBmAQyDoLAAgCIAiHSGAACAAAgIAAIiIGOCIgKZjKCkTOUcAAk1hGYmAeYyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(2S)-2-[(2-amino-1-oxoethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]propanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[(2S)-2-(2-azanylethanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[(2S)-2-(glycylamino)-3-(4-hydroxyphenyl)propanoyl]amino]propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C14H19N3O5/c1-8(14(21)22)16-13(20)11(17-12(19)7-15)6-9-2-4-10(18)5-3-9/h2-5,8,11,18H,6-7,15H2,1H3,(H,16,20)(H,17,19)(H,21,22)/t8-,11-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
UIQGJYUEQDOODF-KWQFWETISA-N

>  <PUBCHEM_XLOGP3>
-3.5

>  <PUBCHEM_EXACT_MASS>
309.132471

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H19N3O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
309.31776

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)CN

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)CN

>  <PUBCHEM_CACTVS_TPSA>
142

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
309.132471

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
8

>  <PUBCHEM_BONDANNOTATIONS>
11  14  8
11  15  8
14  18  8
15  19  8
18  22  8
19  22  8
9  6  5
13  7  6

$$$$
199472
  Marvin  02260917012D          

 33 36  0  0  1  0            999 V2000
    6.3799    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8224   -1.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2923    1.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655    1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8320   -0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8320    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5794    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5794    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
 12  2  1  1  0  0  0
  2 24  1  0  0  0  0
  3 18  1  0  0  0  0
  4 23  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 24  2  0  0  0  0
  8 27  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  6  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 26  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  2  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  2  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
199472

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
667

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
8

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YMEAAAAAAACRUAAAGgAACAAADBSgmAIwDoAABgCIAiDSCAACCAAkIAAAiAEGiMgNJzKGNRqCeSGlwBULuYfK7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
3,4,5-trihydroxybenzoic acid [(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-chromanyl] ester

>  <PUBCHEM_IUPAC_NAME>
[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,5-trihydroxybenzoic acid [(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
WMBWREPUVVBILR-NQIIRXRSSA-N

>  <PUBCHEM_XLOGP3>
1.2

>  <PUBCHEM_EXACT_MASS>
458.084911

>  <PUBCHEM_MOLECULAR_FORMULA>
C22H18O11

>  <PUBCHEM_MOLECULAR_WEIGHT>
458.37172

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
197

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
458.084911

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
33

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1000

>  <PUBCHEM_BONDANNOTATIONS>
13  16  6
15  17  8
15  18  8
16  20  8
16  21  8
17  19  8
18  22  8
19  23  8
12  2  5
20  26  8
21  25  8
22  23  8
25  27  8
26  27  8
28  29  8
28  30  8
29  32  8
30  31  8
31  33  8
32  33  8

$$$$
219662
  Marvin  02260917012D          

 14 13  0  0  1  0            999 V2000
    4.9509   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
219662

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
173

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAIAAgQgAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHK7CTAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3,4,5,6,7-hexahydroxyheptanal

>  <PUBCHEM_IUPAC_CAS_NAME>
2,3,4,5,6,7-hexahydroxyheptanal

>  <PUBCHEM_IUPAC_NAME>
2,3,4,5,6,7-hexahydroxyheptanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3,4,5,6,7-hexahydroxyheptanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3,4,5,6,7-hexahydroxyenanthaldehyde

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h1,3-7,9-14H,2H2

>  <PUBCHEM_NIST_INCHIKEY>
YPZMPEPLWKRVLD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-3.6

>  <PUBCHEM_EXACT_MASS>
210.073953

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H14O7

>  <PUBCHEM_MOLECULAR_WEIGHT>
210.18186

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(C(C(C=O)O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C(C(C(C(C=O)O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
139

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.073953

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
7

>  <PUBCHEM_BONDANNOTATIONS>
8  1  3
9  2  3
10  3  3
11  4  3
12  5  3

$$$$
220001
  Marvin  02260917012D          

 11 10  0  0  1  0            999 V2000
    4.5080    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
220001

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
126

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgAIAAgQgAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKDABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3,4,5-tetrahydroxyhexanal

>  <PUBCHEM_IUPAC_CAS_NAME>
2,3,4,5-tetrahydroxyhexanal

>  <PUBCHEM_IUPAC_NAME>
2,3,4,5-tetrahydroxyhexanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3,4,5-tetrahydroxyhexanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3,4,5-tetrahydroxyhexanal

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3

>  <PUBCHEM_NIST_INCHIKEY>
PNNNRSAQSRJVSB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.4

>  <PUBCHEM_EXACT_MASS>
164.068473

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
164.15648

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(C(C(C=O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(C(C(C=O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
98

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
164.068473

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
10

>  <PUBCHEM_BONDANNOTATIONS>
6  1  3
7  2  3
8  3  3
9  4  3

$$$$
221071
  Marvin  02260917012D          

 18 20  0  0  1  0            999 V2000
    2.9565   -0.0844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1762    2.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372   -1.1608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7372   -0.3358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1662   -0.3358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4517   -1.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517    0.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -1.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565   -1.4122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4750   -0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806   -0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169    0.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4384    0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7002   -2.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9235    0.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1793    1.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193    1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  1  0  0  0
  4 10  1  0  0  0  0
  5  8  1  6  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  6  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
221071

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
500

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAyQAAAAAAAAEiIAAAAGgAAAAAADxSggAICCAAABACIAqDSCAAAAAAgAAAICAEAAEgABBIAIAACEAAEgAAIIYOKyPCPgAAAAAAAAACAAAIAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g]benzofuran-2,8-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g]benzofuran-2,8-dione

>  <PUBCHEM_IUPAC_NAME>
(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g]benzofuran-2,8-quinone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
XJHDMGJURBVLLE-BOCCBSBMSA-N

>  <PUBCHEM_XLOGP3_AA>
2.3

>  <PUBCHEM_EXACT_MASS>
246.125594

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H18O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
246.30162

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2CCC3(C=CC(=O)C(=C3C2OC1=O)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H]2CC[C@]3(C=CC(=O)C(=C3[C@H]2OC1=O)C)C

>  <PUBCHEM_CACTVS_TPSA>
43.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.125594

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
10  15  6
4  19  6
5  20  5
6  12  5

$$$$
221493
  Marvin  02260917012D          

 29 32  0  0  1  0            999 V2000
    5.8269    1.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594   -2.5196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -2.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    2.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0002    1.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414   -0.0186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5414   -0.8437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269   -1.2562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1125   -0.8437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3617   -1.2618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3220    0.2327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269    0.3939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1125   -0.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -2.1211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3220   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -2.1154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8036   -0.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -2.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -0.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    0.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5784    1.0170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5833   -2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681   -0.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -2.1271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3856    1.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0274    1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6420    1.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4493    2.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
 16  2  1  6  0  0  0
 25  3  1  6  0  0  0
  4 29  1  0  0  0  0
  5 29  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  1  0  0  0
  7  8  1  0  0  0  0
  7 15  1  1  0  0  0
  8  9  1  6  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  1  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 23  1  1  0  0  0
 11 17  1  1  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 14 18  1  6  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 24  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  6  0  0  0
 25 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
221493

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
637

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAEBIAAAAAQAAEAAAAAAGI6PSPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

>  <PUBCHEM_IUPAC_NAME>
(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
BHQCQFFYRZLCQQ-OELDTZBJSA-N

>  <PUBCHEM_XLOGP3_AA>
3.6

>  <PUBCHEM_EXACT_MASS>
408.287574

>  <PUBCHEM_MOLECULAR_FORMULA>
C24H40O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
408.5714

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C

>  <PUBCHEM_CACTVS_TPSA>
98

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.287574

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
29

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
12  1  6
10  23  5
11  33  6
14  37  5
16  2  6
21  27  6
25  3  6
6  20  5
7  30  6
8  31  5
9  32  6

$$$$
222656
  Marvin  02260917012D          

  9  8  0  0  1  0            999 V2000
    4.2365   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
222656

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
129

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBQAAAAAQAAFIAABAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-hydroxybutanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-hydroxybutanedioic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-hydroxybutanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-hydroxybutanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-hydroxysuccinic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
BJEPYKJPYRNKOW-REOHCLBHSA-N

>  <PUBCHEM_XLOGP3>
-1.3

>  <PUBCHEM_EXACT_MASS>
134.021523

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H6O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
134.08744

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H](C(=O)O)O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
94.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
134.021523

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
6  1  5

$$$$
222786
  Marvin  02260917012D          

 26 29  0  0  1  0            999 V2000
    6.6263    1.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9696    1.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993   -0.3249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0993    0.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3849   -0.7374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.3249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8799    0.7515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9196   -0.7431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799   -0.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    0.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  2 16  2  0  0  0  0
  3 22  2  0  0  0  0
  4 26  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  1  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  1  0  0  0
  8  9  1  0  0  0  0
  8 15  1  6  0  0  0
  9 11  1  0  0  0  0
  9 16  1  1  0  0  0
 10 14  1  0  0  0  0
 10 22  1  1  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  1  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 19  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 20 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
222786

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
724

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGDIAAAAGgAACAAAD0SggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAEgAEBIAAQAAQAAFgAAIAQOKyvCvgAAAAAAAAACAAAQAACAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione

>  <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13S,14S,17R)-17-glycoloyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-quinone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
MFYSYFVPBJMHGN-ZPOLXVRWSA-N

>  <PUBCHEM_XLOGP3>
1.5

>  <PUBCHEM_EXACT_MASS>
360.193674

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H28O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
360.44402

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C

>  <PUBCHEM_CACTVS_TPSA>
91.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.193674

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
26

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
45

>  <PUBCHEM_BONDANNOTATIONS>
10  1  6
11  21  5
6  27  6
7  17  5
8  28  5
9  29  6

$$$$
222906
  Marvin  02260917012D          

  9  8  0  0  1  0            999 V2000
    4.9509   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
222906

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
104

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYCCABABgAIAACQCAAAAAAAAAAAAIGAAAACABQAAAABQAAFMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-methoxy-butanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-methoxybutanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-amino-3-methoxybutanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-methoxy-butanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-methoxy-butyric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H11NO3/c1-3(9-2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)

>  <PUBCHEM_NIST_INCHIKEY>
FYCWLJLGIAUCCL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-3.1

>  <PUBCHEM_EXACT_MASS>
133.073893

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H11NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
133.14574

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(C(=O)O)N)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(C(=O)O)N)OC

>  <PUBCHEM_CACTVS_TPSA>
72.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
133.073893

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
6  4  3
5  7  3

$$$$
223997
  Marvin  02260917012D          

 22 25  0  0  1  0            999 V2000
    3.9559    1.1727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363    1.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849   -0.4773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993   -0.0648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.0648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993    0.7602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9196   -0.4830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3981   -1.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    1.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    0.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -1.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    1.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    0.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -1.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  2  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  6  0  0  0
  5  7  1  0  0  0  0
  5 11  1  1  0  0  0
  6  8  1  0  0  0  0
  6 12  1  1  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  1  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  1  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 15 16  1  0  0  0  0
 17 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
223997

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
616

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGDIAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMJiMCPgAAAAAAAAACAAAQAACAAAAAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-trione

>  <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-trione

>  <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-trione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-trione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-trione

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,17H,3-8,10H2,1-2H3/t13-,14-,17+,18-,19-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
RZRPTBIGEANTGU-IRIMSJTPSA-N

>  <PUBCHEM_XLOGP3_AA>
1.6

>  <PUBCHEM_EXACT_MASS>
300.172545

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H24O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
300.39206

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4=O)C

>  <PUBCHEM_CACTVS_TPSA>
51.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.172545

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
30

>  <PUBCHEM_BONDANNOTATIONS>
4  23  5
5  24  6
6  25  6
7  18  5
8  19  5

$$$$
225612
  Marvin  02260917012D          

 11 10  0  0  1  0            999 V2000
    4.2365   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
225612

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
116

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAIAAgQgAAAAAAAAAAAAAEAAAABEBYAAAAAQAAFIAABAAHKTABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,4,5,6-tetrahydroxyhexanal

>  <PUBCHEM_IUPAC_CAS_NAME>
3,4,5,6-tetrahydroxyhexanal

>  <PUBCHEM_IUPAC_NAME>
3,4,5,6-tetrahydroxyhexanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,4,5,6-tetrahydroxyhexanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,5,6-tetrahydroxyhexanal

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2

>  <PUBCHEM_NIST_INCHIKEY>
VRYALKFFQXWPIH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.9

>  <PUBCHEM_EXACT_MASS>
164.068473

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
164.15648

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C=O)C(C(C(CO)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C=O)C(C(C(CO)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
98

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
164.068473

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
6  12  3
7  13  3
8  14  3

$$$$
228491
  Marvin  02260917012D          

 23 26  0  0  1  0            999 V2000
    2.0920   -2.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0274    2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -0.3718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8269   -0.7843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5414   -0.3718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5414    0.4532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3617   -0.7900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3550   -1.6493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1125    0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269    0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -1.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220    0.7046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3220   -0.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035    0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    1.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -0.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -1.6553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5784    1.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856    1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21  1  1  1  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  1  0  0  0
  4  5  1  0  0  0  0
  4 11  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  1  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  1  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  1  0  0  0
  8 14  1  0  0  0  0
  8 17  1  6  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  1  0  0  0
 13 16  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
228491

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
500

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgAIAIAQAAAAAAAAAAAAAAEAAAAAEBIAAAAAQAAEAAAAAAGIyPCPgAAAAAAAAADAAAYAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
1-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

>  <PUBCHEM_IUPAC_NAME>
1-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16+,17-,18+,19+,20+,21-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
AURFZBICLPNKBZ-GRWISUQFSA-N

>  <PUBCHEM_XLOGP3_AA>
4.9

>  <PUBCHEM_EXACT_MASS>
318.25588

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H34O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
318.49346

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)C

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.25588

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
21  1  5
12  22  5
3  24  6
4  25  5
5  26  6
6  18  5
7  19  5
8  27  5

$$$$
232990
  Marvin  02260917012D          

 43 47  0  0  1  0            999 V2000
   10.2751    0.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5685   -1.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7040    0.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8493   -0.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7072   -0.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7136   -1.7279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2687    2.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6944    3.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1265    2.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0038   -2.9681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3794   -2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -2.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.9537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2782   -0.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9943   -0.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974   -1.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9880    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5653   -0.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9847    1.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2846   -1.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6976    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4137    1.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169    1.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2878   -2.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1329    0.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1364   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889   -0.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1364   -1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514   -1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889   -1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 20  1  0  0  0  0
  4 28  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 21  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 26  1  0  0  0  0
 11 31  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 36  2  0  0  0  0
 14 40  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  2  0  0  0  0
 32 36  1  0  0  0  0
 33 35  1  0  0  0  0
 33 37  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
232990

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
940

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

>  <PUBCHEM_CACTVS_HBOND_DONOR>
8

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aJECAAAAAACRQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAACCAAkIAAIiAEGiMgdNzaGNRqieWOl4BUPuQfI7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
7-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl)oxy]-2-tetrahydropyranyl]oxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-chromanone

>  <PUBCHEM_IUPAC_NAME>
7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyl-oxan-2-yl)oxy-oxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-2,3-dihydrochromen-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[4,5-dihydroxy-6-methylol-3-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
ARGKVCXINMKCAZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.5

>  <PUBCHEM_EXACT_MASS>
610.18977

>  <PUBCHEM_MOLECULAR_FORMULA>
C28H34O15

>  <PUBCHEM_MOLECULAR_WEIGHT>
610.56056

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
234

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
610.18977

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
43

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
11

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
25

>  <PUBCHEM_BONDANNOTATIONS>
16  1  3
19  1  3
22  26  3
25  27  3
28  29  8
28  30  8
29  31  8
30  34  8
31  32  8
32  34  8
33  37  3
37  38  8
37  39  8
38  40  8
39  41  8
20  4  3
40  42  8
41  42  8
17  5  3
18  6  3
21  7  3
23  8  3
24  9  3

$$$$
237332
  Marvin  02260917012D          

  9  9  0  0  0  0            999 V2000
    4.2018   -0.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366    0.4358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8254   -0.9233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343    0.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892    0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496   -0.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8692    0.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6143    0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6538   -0.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
237332

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
103

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAACAAACASgkAIwBIAABkCIAKhSgAICCAAkIAAIiAFGCMgNNjKENR6CWSCkwBELuYeIbgRgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(hydroxymethyl)furan-2-carbaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
5-(hydroxymethyl)-2-furancarboxaldehyde

>  <PUBCHEM_IUPAC_NAME>
5-(hydroxymethyl)furan-2-carbaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(hydroxymethyl)furan-2-carbaldehyde

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methylolfurfural

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2

>  <PUBCHEM_NIST_INCHIKEY>
NOEGNKMFWQHSLB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.6

>  <PUBCHEM_EXACT_MASS>
126.031694

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H6O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
126.11004

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(OC(=C1)C=O)CO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(OC(=C1)C=O)CO

>  <PUBCHEM_CACTVS_TPSA>
50.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
126.031694

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
1  4  8
1  7  8
4  5  8
5  8  8
7  8  8

$$$$
242332
  Marvin  02260917012D          

 21 24  0  0  1  0            999 V2000
    7.5784    1.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -1.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -0.1176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8269   -0.5301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5414   -0.1176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3617   -0.5357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5414    0.7075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3550   -1.3950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1125    0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -1.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220   -0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220    0.9589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0993   -1.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8036    0.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -1.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    1.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -1.4010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 13  1  1  1  0  0  0
 21  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  1  0  0  0
  4  5  1  0  0  0  0
  4 11  1  6  0  0  0
  5  7  1  0  0  0  0
  5 12  1  1  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  1  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  1  0  0  0
  8 14  1  0  0  0  0
  8 17  1  1  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
242332

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
422

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwPAPgAAAAAAAAADAAAYAACAAAIAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

>  <PUBCHEM_IUPAC_NAME>
(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
CBMYJHIOYJEBSB-YSZCXEEOSA-N

>  <PUBCHEM_XLOGP3>
4.2

>  <PUBCHEM_EXACT_MASS>
292.24023

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H32O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
292.45618

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)O

>  <PUBCHEM_CACTVS_TPSA>
40.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.24023

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
13  1  5
21  2  5
3  22  6
4  23  5
5  24  6
6  18  5
7  19  5
8  25  6

$$$$
246983
  Marvin  02260917012D          

 31 34  0  0  1  0            999 V2000
    2.0920   -2.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414   -0.1431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5414   -0.9682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3220    0.1083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3617   -1.3863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8269   -1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -2.2456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1125   -0.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220   -1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8036   -0.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -0.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -2.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -2.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -2.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -0.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5784    0.8925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5414    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414   -1.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -2.2516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8150   -1.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681   -0.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736   -3.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9986   -3.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856    1.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0274    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6420    1.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4493    2.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5128    2.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1546    3.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  1  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  6  0  0  0
  4 11  1  1  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 22  1  1  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  1  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 20  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 16 21  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  6  0  0  0
 20 21  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
246983

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
767

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAyRIAAAAAAAETIAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEgAAIAAOAwPAPgAAAAAAAAABAAAYAADAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,5R,10S,13R,14R,17R)-17-[(1R)-1,5-dimethylhex-4-enyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(3S,5R,10S,13R,14R,17R)-17-[(1R)-1,5-dimethylhex-4-enyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_NAME>
(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,5R,10S,13R,14R,17R)-17-[(1R)-1,5-dimethylhex-4-enyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
CAHGCLMLTWQZNJ-BQNIITSRSA-N

>  <PUBCHEM_XLOGP3_AA>
8.9

>  <PUBCHEM_EXACT_MASS>
426.386166

>  <PUBCHEM_MOLECULAR_FORMULA>
C30H50O

>  <PUBCHEM_MOLECULAR_WEIGHT>
426.7174

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.386166

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
31

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
20  1  5
17  26  6
2  18  5
3  19  6
4  32  6
5  22  5
7  33  6

$$$$
252379
  Marvin  02260917012D          

 22 25  0  0  1  0            999 V2000
    7.1363    1.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    0.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849   -0.4773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6703   -0.0648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993   -0.0648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993    0.7602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9196   -0.4830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6703    0.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    1.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -1.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    1.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    0.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -1.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 19  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  1  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  1  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 15 16  1  0  0  0  0
 17 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
252379

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
563

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGDIAAAAGgAACAAADwSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEwAAIAQOIzPCPgAAAAAAAAACAAAQAACAAAAAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

>  <PUBCHEM_IUPAC_NAME>
(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,10S,13S,14S)-13-methyl-10-methylol-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-quinone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-16,20H,2-9,11H2,1H3/t14-,15-,16-,18-,19+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
XGUHPTGEXRHMQQ-BGJMDTOESA-N

>  <PUBCHEM_XLOGP3>
1.5

>  <PUBCHEM_EXACT_MASS>
302.188195

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H26O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
302.40794

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2=O)CCC4=CC(=O)CCC34CO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@]34CO

>  <PUBCHEM_CACTVS_TPSA>
54.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.188195

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
10

>  <PUBCHEM_BONDANNOTATIONS>
4  23  5
5  24  6
6  25  6
7  18  5
8  19  5

$$$$
255720
  Marvin  02260917012D          

 12 12  0  0  0  0            999 V2000
    5.6655    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
255720

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
172

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADAyBmAIyzoBABgCIAiTSSACCCAAkIAAIiAEHTMgOJjqEtZuBcaBmwBEI+cfayDCOAAABAAACEAAAAAIAAAQgAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-methoxy-benzoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-methoxybenzoic acid

>  <PUBCHEM_IUPAC_NAME>
2-amino-3-methoxybenzoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-methoxy-benzoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-methoxy-benzoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)

>  <PUBCHEM_NIST_INCHIKEY>
SXOPCLUOUFQBJV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.6

>  <PUBCHEM_EXACT_MASS>
167.058243

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H9NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
167.16196

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1N)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1N)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
72.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
167.058243

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
5  6  8
5  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$
258531
  Marvin  02260917012D          

 10  9  0  0  1  0            999 V2000
    3.5220   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
258531

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
104

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgAIAAgQgAAAAAAAAAAAAAEAAAABEBYAAAAAQAAFIAABAAGKDABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,4,5-trihydroxyhexanal

>  <PUBCHEM_IUPAC_CAS_NAME>
3,4,5-trihydroxyhexanal

>  <PUBCHEM_IUPAC_NAME>
3,4,5-trihydroxyhexanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,4,5-trihydroxyhexanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,5-trihydroxyhexanal

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3

>  <PUBCHEM_NIST_INCHIKEY>
JWFRNGYBHLBCMB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.8

>  <PUBCHEM_EXACT_MASS>
148.073559

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
148.15708

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(C(CC=O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(C(CC=O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
77.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
148.073559

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
5  11  3
6  12  3
7  13  3

$$$$
268779
  Marvin  02260917012D          

 11 10  0  0  1  0            999 V2000
    4.5080    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
268779

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
157

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCALAAgAIAACQCAAAAAAAAAAAAIGIAAACABIAgCAEQAAEEAAQAACsJgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(methylamino)pentanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(methylamino)pentanedioic acid

>  <PUBCHEM_IUPAC_NAME>
2-(methylamino)pentanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(methylamino)pentanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(methylamino)glutaric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)

>  <PUBCHEM_NIST_INCHIKEY>
XLBVNMSMFQMKEY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-3

>  <PUBCHEM_EXACT_MASS>
161.068808

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H11NO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
161.15584

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CNC(CCC(=O)O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CNC(CCC(=O)O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
86.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
161.068808

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
6  12  3

$$$$
273260
  Marvin  02260917012D          

 14 14  0  0  1  0            999 V2000
    4.8244    1.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267    0.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    0.8212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675   -0.5378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -1.0650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    0.2046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3828   -0.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697   -0.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850   -0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2113    0.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301    0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7806    0.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5653   -0.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
273260

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
232

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQCAAACCjBlgQvmBbJkgCoARX3fAAAgC2xEqABUYG4cAiCaBJA2SGUQAAMlgLQQCC8EQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-acetamido-3-(1H-imidazol-5-yl)propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-acetamido-3-(1H-imidazol-5-yl)propanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-acetamido-3-(1H-imidazol-5-yl)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-acetamido-3-(1H-imidazol-5-yl)propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-acetamido-3-(1H-imidazol-5-yl)propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)

>  <PUBCHEM_NIST_INCHIKEY>
KBOJOGQFRVVWBH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.7

>  <PUBCHEM_EXACT_MASS>
197.080041

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H11N3O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
197.19124

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC(CC1=CN=CN1)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC(CC1=CN=CN1)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
95.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
197.080041

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
4

>  <PUBCHEM_BONDANNOTATIONS>
5  13  8
5  9  8
6  11  8
6  13  8
7  8  3
9  11  8

$$$$
316542
  Marvin  02260917012D          

  7  6  0  0  0  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
316542

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
62.7

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAAAADBgAQCCALAAgAIAACQCAAAAAAAAAAAAICIAAACAAAAACAAAAAAEACQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(ethylamino)acetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(ethylamino)acetic acid

>  <PUBCHEM_IUPAC_NAME>
2-(ethylamino)acetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(ethylamino)ethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(ethylamino)acetic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)

>  <PUBCHEM_NIST_INCHIKEY>
YPIGGYHFMKJNKV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-2.8

>  <PUBCHEM_EXACT_MASS>
103.063329

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H9NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
103.11976

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCNCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCNCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
49.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
103.063329

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
351795
  Marvin  02260917012D          

 12 13  0  0  0  0            999 V2000
    3.8597   -0.9830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7305    1.4693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    1.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 12  3  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
351795

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
203

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAAQAAAADAjBHgQ8wPLJkACwBzRnRACCgCAxAiAI2aA4ZJgIoOLAkZGEIAhgkADIyA8QgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1H-indol-3-yl)acetonitrile

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(1H-indol-3-yl)acetonitrile

>  <PUBCHEM_IUPAC_NAME>
2-(1H-indol-3-yl)acetonitrile

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1H-indol-3-yl)ethanenitrile

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1H-indol-3-yl)acetonitrile

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2

>  <PUBCHEM_NIST_INCHIKEY>
DMCPFOBLJMLSNX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.6

>  <PUBCHEM_EXACT_MASS>
156.068748

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H8N2

>  <PUBCHEM_MOLECULAR_WEIGHT>
156.18392

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)CC#N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)CC#N

>  <PUBCHEM_CACTVS_TPSA>
39.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
156.068748

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
1  5  8
1  6  8
10  11  8
3  4  8
3  5  8
3  7  8
4  6  8
5  9  8
7  10  8
9  11  8

$$$$
369312
  Marvin  02260917012D          

 11 11  0  0  1  0            999 V2000
    1.6500   -1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6500    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  6  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
369312

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
179

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAiAAAAAAAAAAAAAAAAGgAACAAADQCggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAEgAAIEAOAwDAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(4S)-4-isopropenylcyclohexen-1-yl]methanol

>  <PUBCHEM_IUPAC_CAS_NAME>
[(4S)-4-isopropenyl-1-cyclohexenyl]methanol

>  <PUBCHEM_IUPAC_NAME>
[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(4S)-4-isopropenylcyclohexen-1-yl]methanol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
NDTYTMIUWGWIMO-SNVBAGLBSA-N

>  <PUBCHEM_XLOGP3_AA>
2.1

>  <PUBCHEM_EXACT_MASS>
152.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.23344

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=C)C1CCC(=CC1)CO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=C)[C@H]1CCC(=CC1)CO

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.120115

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
2  8  6

$$$$
439162
  Marvin  02260917012D          

 10  9  0  0  1  0            999 V2000
    2.8075   -0.3894    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -1.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
  8  3  1  6  0  0  0
  4 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439162

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
129

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBAOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACBSggAIAAAAAAxAAQAAAAIAAAAAAAAAAAAAAAAABEAAAAAAAQAABAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R)-2,3-dihydroxypropyl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
[(2R)-2,3-dihydroxypropyl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
[(2R)-2,3-dihydroxypropyl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R)-2,3-dihydroxypropyl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R)-2,3-dihydroxypropyl] dihydrogen phosphate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
AWUCVROLDVIAJX-GSVOUGTGSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.9

>  <PUBCHEM_EXACT_MASS>
172.013675

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H9O6P

>  <PUBCHEM_MOLECULAR_WEIGHT>
172.073721

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(COP(=O)(O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H](COP(=O)(O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
107

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.013675

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
8  3  6

$$$$
439167
  Marvin  02260917012D          

 14 14  0  0  1  0            999 V2000
    2.5410    1.1726    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492    0.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0517   -1.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8466   -1.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4013    0.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256    0.9176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    1.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959    1.9572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860    0.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5367   -0.9289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2817   -0.1442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3617   -0.9289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6166   -0.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4971    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
 10  3  1  6  0  0  0
 12  4  1  6  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  1  0  0  0
 12 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439167

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
238

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgPAIAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAACCAACBSwgAMACAAABxAAQAAAAIAAAAAAAAAAAAAAAAAREAIAAAACQAAFAAAHAADAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R)-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4R)-3,4,5-trihydroxy-2-tetrahydrofuranyl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4R)-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
KTVPXOYAKDPRHY-SOOFDHNKSA-N

>  <PUBCHEM_XLOGP3_AA>
-3.6

>  <PUBCHEM_EXACT_MASS>
230.019154

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H11O8P

>  <PUBCHEM_MOLECULAR_WEIGHT>
230.109801

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(O1)O)O)O)OP(=O)(O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@H](C(O1)O)O)O)OP(=O)(O)O

>  <PUBCHEM_CACTVS_TPSA>
137

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
230.019154

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
11  14  5
13  18  3
10  3  6
12  4  6

$$$$
439176
  Marvin  02260917012D          

 20 22  0  0  1  0            999 V2000
    4.4178    2.6504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    0.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5676   -0.3142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5707    1.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -0.8658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -2.1937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.1798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9010    0.1719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9024    0.9969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1159   -0.0817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1182    1.2533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8647    2.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -1.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642    3.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
 10  3  1  1  0  0  0
 11  4  1  1  0  0  0
 12  5  1  6  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 20  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439176

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
352

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsABAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgQQCAAACBzl1waH8L9MFgigAQZhZACAgC0RELABUCAoVBCDWAJgyEAeRAgPAALTACCwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)tetrahydrofuran-3,4-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5S)-2-(6-amino-9-purinyl)-5-[(methylthio)methyl]tetrahydrofuran-3,4-diol

>  <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5S)-2-(6-azanylpurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[(methylthio)methyl]tetrahydrofuran-3,4-diol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
WUUGFSXJNOTRMR-IOSLPCCCSA-N

>  <PUBCHEM_XLOGP3>
-0.3

>  <PUBCHEM_EXACT_MASS>
297.08956

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H15N5O3S

>  <PUBCHEM_MOLECULAR_WEIGHT>
297.3335

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CSCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O

>  <PUBCHEM_CACTVS_TPSA>
119

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
297.08956

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
13  14  6
15  17  8
17  18  8
10  3  5
11  4  5
12  5  6
5  15  8
5  16  8
6  16  8
6  17  8
7  15  8
7  20  8
8  18  8
8  20  8

$$$$
439183
  Marvin  02260917012D          

 11 10  0  0  1  0            999 V2000
    2.8075   -0.3341    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -1.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6655   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
 10  3  1  1  0  0  0
  6 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439183

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
182

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACBSggAIACAAAAxAIQACQCIIAAAAAAAAAAAFAAAABEAQAAAAAQAABIAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-hydroxy-3-phosphonooxy-propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-hydroxy-3-phosphonooxypropanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2R)-2-hydroxy-3-phosphonooxypropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-hydroxy-3-phosphonooxy-propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-hydroxy-3-phosphonooxy-propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
OSJPPGNTCRNQQC-UWTATZPHSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.6

>  <PUBCHEM_EXACT_MASS>
185.992939

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H7O7P

>  <PUBCHEM_MOLECULAR_WEIGHT>
186.057241

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)O)OP(=O)(O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H](C(=O)O)O)OP(=O)(O)O

>  <PUBCHEM_CACTVS_TPSA>
124

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
185.992939

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  3  5

$$$$
439184
  Marvin  02260917012D          

 14 13  0  0  1  0            999 V2000
    7.0944   -0.2063    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5069    0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6819   -0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 12  1  0  0  0  0
 10  3  1  6  0  0  0
 11  4  1  1  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439184

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
234

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgPAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACBSggAIAAAAAAxAIQIAQAIIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAADCIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3R)-2,3,5-trihydroxy-4-oxo-pentyl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3R)-2,3,5-trihydroxy-4-oxopentyl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
[(2R,3R)-2,3,5-trihydroxy-4-oxopentyl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3R)-2,3,5-trihydroxy-4-oxo-pentyl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3R)-2,3,5-trihydroxy-4-keto-pentyl] dihydrogen phosphate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
FNZLKVNUWIIPSJ-UHNVWZDZSA-N

>  <PUBCHEM_XLOGP3_AA>
-3.7

>  <PUBCHEM_EXACT_MASS>
230.019154

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H11O8P

>  <PUBCHEM_MOLECULAR_WEIGHT>
230.109801

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(=O)CO)O)O)OP(=O)(O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H]([C@H](C(=O)CO)O)O)OP(=O)(O)O

>  <PUBCHEM_CACTVS_TPSA>
145

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
230.019154

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
8

>  <PUBCHEM_BONDANNOTATIONS>
10  3  6
11  4  5

$$$$
439193
  Marvin  02260917012D          

 23 24  0  0  1  0            999 V2000
    3.5220   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
 16  3  1  6  0  0  0
  3 21  1  0  0  0  0
 13  4  1  1  0  0  0
 14  5  1  6  0  0  0
 15  6  1  1  0  0  0
 17  7  1  6  0  0  0
 18  8  1  6  0  0  0
 20  9  1  1  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  6  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  1  0  0  0
 20 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439193

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
382

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
8

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_CAS_NAME>
(3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_NAME>
(3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
DLRVVLDZNNYCBX-RTPHMHGBSA-N

>  <PUBCHEM_XLOGP3_AA>
-4.7

>  <PUBCHEM_EXACT_MASS>
342.116212

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O11

>  <PUBCHEM_MOLECULAR_WEIGHT>
342.29648

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
190

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.116212

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
22  10  3
12  21  6
19  23  5
16  3  6
13  4  5
14  5  6
15  6  5
17  7  6
18  8  6
20  9  5

$$$$
439194
  Marvin  02260917012D          

  7  6  0  0  1  0            999 V2000
    3.5220   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439194

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
69.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEAQAAAAAQAABIAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2,3-dihydroxypropanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2,3-dihydroxypropanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2R)-2,3-dihydroxypropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2,3-dihydroxypropanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2,3-dihydroxypropionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
RBNPOMFGQQGHHO-UWTATZPHSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.5

>  <PUBCHEM_EXACT_MASS>
106.026609

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H6O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
106.07734

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H](C(=O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
77.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
106.026609

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  1  6

$$$$
439196
  Marvin  02260917012D          

  8  7  0  0  1  0            999 V2000
    2.0930   -0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  3  1  1  0  0  0
  6  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439196

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
52

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQACAAACBSkwAKAAAAAAgQAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAAAQAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R)-1,4-bis(sulfanyl)butane-2,3-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R)-1,4-dimercaptobutane-2,3-diol

>  <PUBCHEM_IUPAC_NAME>
(2R,3R)-1,4-bis(sulfanyl)butane-2,3-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R)-1,4-bis(sulfanyl)butane-2,3-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R)-1,4-dimercaptobutane-2,3-diol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
VHJLVAABSRFDPM-IMJSIDKUSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.4

>  <PUBCHEM_EXACT_MASS>
154.012221

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H10O2S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.251

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(CS)O)O)S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]([C@H](CS)O)O)S

>  <PUBCHEM_CACTVS_TPSA>
40.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.012221

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  3  5
6  4  5

$$$$
439215
  Marvin  02260917012D          

 13 13  0  0  1  0            999 V2000
    3.5220    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  8  2  1  6  0  0  0
  9  3  1  6  0  0  0
 10  4  1  1  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  6  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439215

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
205

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAIAACQCAIAAAAAAAAAAAFAAAAREBYAAAQCQAAFIAAHAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4S,5R)-3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-tetrahydropyrancarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5R)-3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6?/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
AEMOLEFTQBMNLQ-YMDCURPLSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.3

>  <PUBCHEM_EXACT_MASS>
194.042653

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H10O7

>  <PUBCHEM_MOLECULAR_WEIGHT>
194.1394

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1(C(C(OC(C1O)O)C(=O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
[C@@H]1([C@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
128

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.042653

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
11  13  6
8  2  6
9  3  6
10  4  5
12  5  3

$$$$
439216
  Marvin  02260917012D          

 11 11  0  0  1  0            999 V2000
    2.0930   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439216

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
225

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjOAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQBCALAAgAIAAGQGAAAAAAAAAAAAIGIAACCABgAwCAEQAAMFyIQAAAnAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(4S)-2,6-dioxohexahydropyrimidine-4-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(4S)-2,6-dioxo-4-hexahydropyrimidinecarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
(4S)-2,6-dioxo-1,3-diazinane-4-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4S)-2,6-dioxo-1,3-diazinane-4-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S)-2,6-diketohexahydropyrimidine-4-carboxylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
UFIVEPVSAGBUSI-REOHCLBHSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.5

>  <PUBCHEM_EXACT_MASS>
158.032757

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H6N2O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
158.11214

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(NC(=O)NC1=O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H](NC(=O)NC1=O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
95.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
158.032757

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_BONDANNOTATIONS>
7  11  6

$$$$
439227
  Marvin  02260917012D          

  9  9  0  0  1  0            999 V2000
    2.0930    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439227

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
114

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACALAAgAIAACQCAAAAAAAAAAAAIGIAAACABIAgCAEQAAEEACQAAGYSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-piperidine-2-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-piperidinecarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-piperidine-2-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-piperidine-2-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-pipecolinic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
HXEACLLIILLPRG-YFKPBYRVSA-N

>  <PUBCHEM_XLOGP3>
-2.3

>  <PUBCHEM_EXACT_MASS>
129.078979

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H11NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
129.15704

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCNC(C1)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN[C@@H](C1)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
49.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
129.078979

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  9  6

$$$$
439232
  Marvin  02260917012D          

 12 11  0  0  1  0            999 V2000
    2.0930    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  7  4  1  1  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439232

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
170

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACABIAgCAEQAAEFgCQAACYEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-acetamido-5-amino-pentanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-acetamido-5-aminopentanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-acetamido-5-aminopentanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-acetamido-5-azanyl-pentanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-acetamido-5-amino-valeric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
JRLGPAXAGHMNOL-LURJTMIESA-N

>  <PUBCHEM_XLOGP3>
-4.8

>  <PUBCHEM_EXACT_MASS>
174.100442

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H14N2O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
174.19766

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC(CCCN)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N[C@@H](CCCN)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
92.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
174.100442

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
7  4  5

$$$$
439240
  Marvin  02260917012D          

 10 10  0  0  1  0            999 V2000
    4.2365   -0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.1279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    0.5404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.6971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  6  2  1  6  0  0  0
  7  3  1  6  0  0  0
  8  4  1  1  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439240

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
117

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAACQAAFAAAHAADAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,4S,5R)-tetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_CAS_NAME>
(3S,4S,5R)-tetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_NAME>
(3S,4S,5R)-oxane-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,4S,5R)-oxane-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4S,5R)-tetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5?/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
SRBFZHDQGSBBOR-AGQMPKSLSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.5

>  <PUBCHEM_EXACT_MASS>
150.052823

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H10O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
150.1299

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(C(O1)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
90.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
150.052823

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
6  2  6
7  3  6
8  4  5
9  14  3

$$$$
439242
  Marvin  02260917012D          

 34 36  0  0  1  0            999 V2000
    8.5234   -0.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6984    0.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.6348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5630    1.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.6348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1109    2.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -1.8723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.8723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9212    0.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4873    2.4493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.6028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7784    1.3874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1109    1.8723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8089   -0.6348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4434    1.3874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8089   -1.4598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799   -0.6348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944   -1.8723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799   -1.4598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3080    0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.6028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    1.0153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6588    1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.6028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -0.2223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0930   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  6  0  0  0
 20  1  1  6  0  0  0
  2 17  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4 27  1  0  0  0  0
 28  4  1  1  0  0  0
 18  5  1  6  0  0  0
  6 28  1  0  0  0  0
  6 33  1  0  0  0  0
 19  7  1  1  0  0  0
 22  8  1  6  0  0  0
 24  9  1  1  0  0  0
 25 10  1  6  0  0  0
 11 26  1  0  0  0  0
 29 12  1  1  0  0  0
 30 13  1  6  0  0  0
 14 31  1  0  0  0  0
 32 15  1  6  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  1  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 31  1  6  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 27  1  1  0  0  0
 24 25  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439242

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
655

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

>  <PUBCHEM_CACTVS_HBOND_DONOR>
11

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PgAAAAAAAAAAAAAAAAAAASAAAAAkSAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)-2-tetrahydrofuranyl]oxy]-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-dimethylol-tetrahydrofuran-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
MUPFEKGTMRGPLJ-ZQSKZDJDSA-N

>  <PUBCHEM_XLOGP3>
-5.8

>  <PUBCHEM_EXACT_MASS>
504.169035

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H32O16

>  <PUBCHEM_MOLECULAR_WEIGHT>
504.43708

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
269

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
504.169035

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
34

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
14

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
17  1  6
20  1  6
25  10  6
29  12  5
30  13  6
32  15  6
21  31  6
23  27  5
33  34  6
28  4  5
18  5  6
19  7  5
22  8  6
24  9  5

$$$$
439246
  Marvin  02260917012D          

 20 22  0  0  1  0            999 V2000
    5.6654    0.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -1.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    2.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.3510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9508   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  1  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439246

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
363

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIwBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqCeWCl4BUIuQeI7OzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-chromanone

>  <PUBCHEM_IUPAC_NAME>
(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
FTVWIRXFELQLPI-ZDUSSCGKSA-N

>  <PUBCHEM_XLOGP3_AA>
2.4

>  <PUBCHEM_EXACT_MASS>
272.068473

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H12O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
272.25278

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O

>  <PUBCHEM_CACTVS_TPSA>
87

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.068473

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
42

>  <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  16  8
13  17  8
14  18  8
15  19  8
16  17  8
18  20  8
19  20  8
6  8  5
8  14  8
8  15  8
9  11  8
9  12  8

$$$$
439280
  Marvin  02260917012D          

 16 17  0  0  1  0            999 V2000
    2.0930   -0.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443    1.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860    2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -1.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6317    0.0498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734    0.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807    0.6639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3370    1.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  9  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439280

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
272

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADCzBngQ8zvLJkgCoAzT3TACCgCAxIiAI2aG+bJgKJvLCkZOEcAhk0BHI2Ae42fKOgEABAAACAAAAgAIAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
LDCYZAJDBXYCGN-VIFPVBQESA-N

>  <PUBCHEM_XLOGP3>
-1.2

>  <PUBCHEM_EXACT_MASS>
220.084792

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H12N2O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
220.22458

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C=C1O)C(=CN2)C[C@@H](C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
99.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.084792

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
8

>  <PUBCHEM_BONDANNOTATIONS>
10  13  8
12  14  8
13  15  8
14  15  8
4  10  8
4  11  8
9  5  5
6  11  8
6  8  8
8  10  8
8  12  8

$$$$
439312
  Marvin  02260917012D          

 12 12  0  0  1  0            999 V2000
    4.2365    0.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.7867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095    1.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.8634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595    1.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.3741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    0.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.8634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345    1.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  7  2  1  6  0  0  0
  3  8  1  0  0  0  0
  9  4  1  6  0  0  0
 10  5  1  1  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439312

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
162

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAACQAAFAAAHAAHAYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,4S,5R)-2-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_CAS_NAME>
(3S,4S,5R)-2-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_NAME>
(3S,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4S,5R)-2-methyloltetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
LKDRXBCSQODPBY-OEXCPVAWSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.8

>  <PUBCHEM_EXACT_MASS>
180.063388

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.15588

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(C(O1)(CO)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@@H]([C@@H](C(O1)(CO)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
110

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.063388

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
7  2  6
8  3  3
9  4  6
10  5  5

$$$$
439352
  Marvin  02260917012D          

  8  7  0  0  1  0            999 V2000
    2.0930   -0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  3  1  1  0  0  0
  6  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439352

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
52

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQACAAACBSkwAKAAAAAAgQAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAAAQAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S)-1,4-bis(sulfanyl)butane-2,3-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S)-1,4-dimercaptobutane-2,3-diol

>  <PUBCHEM_IUPAC_NAME>
(2R,3S)-1,4-bis(sulfanyl)butane-2,3-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S)-1,4-bis(sulfanyl)butane-2,3-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S)-1,4-dimercaptobutane-2,3-diol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4+

>  <PUBCHEM_NIST_INCHIKEY>
VHJLVAABSRFDPM-ZXZARUISSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.4

>  <PUBCHEM_EXACT_MASS>
154.012221

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H10O2S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.251

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(CS)O)O)S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]([C@@H](CS)O)O)S

>  <PUBCHEM_CACTVS_TPSA>
40.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.012221

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  3  5
6  4  6

$$$$
439373
  Marvin  02260917012D          

 12 12  0  0  1  0            999 V2000
    4.1497   -0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301   -0.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848   -1.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    1.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    2.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3797   -1.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    0.0430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8148   -0.4420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0697   -1.2266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4822    0.8680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8947   -1.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    1.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  1 11  1  0  0  0  0
  8  2  1  1  0  0  0
  9  3  1  1  0  0  0
 10  4  1  1  0  0  0
  5 12  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439373

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
181

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAABgAIAACQCAIAAAAAAAAAAAFAAAABEBYAAAACQAAFIAADAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-tetrahydrofuran-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(3S,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2-tetrahydrofuranone

>  <PUBCHEM_IUPAC_NAME>
(3S,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-oxolan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-tetrahydrofuran-2-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
SXZYCXMUPBBULW-SKNVOMKLSA-N

>  <PUBCHEM_XLOGP3_AA>
-2

>  <PUBCHEM_EXACT_MASS>
178.047738

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H10O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
178.14

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C1C(C(C(=O)O1)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
107

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.047738

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
6

>  <PUBCHEM_BONDANNOTATIONS>
8  2  5
9  3  5
10  4  5
7  13  6

$$$$
439377
  Marvin  02260917012D          

 11 10  0  0  1  0            999 V2000
    4.5080    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.8745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0791    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  6  5  1  6  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439377

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
157

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCALAAgAIAACQCAAAAAAAAAAAAIGIAAACABIAgCAEQAAEEAAQAACsJgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-(methylamino)pentanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-(methylamino)pentanedioic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-(methylamino)pentanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-(methylamino)pentanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-(methylamino)glutaric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
XLBVNMSMFQMKEY-BYPYZUCNSA-N

>  <PUBCHEM_XLOGP3_AA>
-3

>  <PUBCHEM_EXACT_MASS>
161.068808

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H11NO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
161.15584

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CNC(CCC(=O)O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CN[C@@H](CCC(=O)O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
86.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
161.068808

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
6  5  6

$$$$
439406
  Marvin  02260917012D          

 15 14  0  0  1  0            999 V2000
    3.7935    0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.5246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.1120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
  9  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439406

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
252

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjhgAYACABABgAIAACQCAAAAAAAAAAAAIGAAAACABAAAAACQAAGEAAAAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-4-(4-hydroxy-4-oxo-butanoyl)oxy-butanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-4-(4-hydroxy-1,4-dioxobutoxy)butanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-4-(4-hydroxy-4-oxobutanoyl)oxybutanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-4-(4-hydroxy-4-oxo-butanoyl)oxy-butanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-4-(4-hydroxy-4-keto-butanoyl)oxy-butyric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
GNISQJGXJIDKDJ-YFKPBYRVSA-N

>  <PUBCHEM_XLOGP3_AA>
-3.7

>  <PUBCHEM_EXACT_MASS>
219.074287

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H13NO6

>  <PUBCHEM_MOLECULAR_WEIGHT>
219.19192

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(COC(=O)CCC(=O)O)C(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(COC(=O)CCC(=O)O)[C@@H](C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
127

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
219.074287

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
9  7  6

$$$$
439451
  Marvin  02260917012D          

 23 24  0  0  1  0            999 V2000
    3.5220    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6655    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6655    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
 18  1  1  6  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
 13  3  1  1  0  0  0
 14  4  1  6  0  0  0
 15  5  1  1  0  0  0
 16  6  1  1  0  0  0
  7 17  1  0  0  0  0
 19  8  1  6  0  0  0
 20  9  1  1  0  0  0
 21 10  1  1  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439451

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
379

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
9

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAACAAAQAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2S,4R,5R)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxycyclohexane-1,2,3,4,5-pentol

>  <PUBCHEM_IUPAC_CAS_NAME>
(1R,2S,4R,5R)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]cyclohexane-1,2,3,4,5-pentol

>  <PUBCHEM_IUPAC_NAME>
(1R,2S,4R,5R)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2S,4R,5R)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2S,4R,5R)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxycyclohexane-1,2,3,4,5-pentol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5?,6-,7+,8-,9-,10-,11?,12-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
VCWMRQDBPZKXKG-SPBUTQSFSA-N

>  <PUBCHEM_XLOGP3_AA>
-5.3

>  <PUBCHEM_EXACT_MASS>
342.116212

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O11

>  <PUBCHEM_MOLECULAR_WEIGHT>
342.29648

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OC2C(C(C(C(C2O)O)O)O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC2[C@@H]([C@@H](C([C@@H]([C@H]2O)O)O)O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
201

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.116212

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
18  1  6
21  10  5
22  23  5
13  3  5
14  4  6
15  5  5
16  6  5
19  8  6
20  9  5

$$$$
439533
  Marvin  02260917012D          

 22 24  0  0  1  0            999 V2000
    5.6654    0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.1894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9508   -1.0144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2364    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  9  2  1  6  0  0  0
  3 11  2  0  0  0  0
  4 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
  9 11  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439533

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
428

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIwBoAABgCIAqBSAAICCAAkIAAIiAFGiMgNNzaGNRqCeWGl4BULuQfI7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-chromanone

>  <PUBCHEM_IUPAC_NAME>
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-4-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
CXQWRCVTCMQVQX-LSDHHAIUSA-N

>  <PUBCHEM_XLOGP3_AA>
1.5

>  <PUBCHEM_EXACT_MASS>
304.058303

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H12O7

>  <PUBCHEM_MOLECULAR_WEIGHT>
304.25158

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
128

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.058303

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
998

>  <PUBCHEM_BONDANNOTATIONS>
10  15  8
10  16  8
12  13  8
12  14  8
13  17  8
14  18  8
15  20  8
16  21  8
17  19  8
18  19  8
9  2  6
20  22  8
21  22  8
8  10  5

$$$$
439559
  Marvin  02260917012D          

 23 24  0  0  1  0            999 V2000
    5.7517    1.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907   -0.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7917    0.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871    2.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.9711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    2.9711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.7415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4191    0.4059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9712    1.0191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5586    1.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.7335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -2.1460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509    0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.7335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.9085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2732    2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
 16  2  1  6  0  0  0
  2 19  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
 13  4  1  6  0  0  0
 14  5  1  1  0  0  0
  6 15  1  0  0  0  0
 17  7  1  6  0  0  0
 18  8  1  1  0  0  0
 20  9  1  6  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  1  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439559

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
395

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
8

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAASAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methoxy]tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]methoxy]tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_NAME>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S,4S,5R,6S)-2-methylol-6-[[(2R,3S,4S)-3,4,5-trihydroxy-5-methylol-tetrahydrofuran-2-yl]methoxy]tetrahydropyran-3,4,5-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
PVXPPJIGRGXGCY-TZLCEDOOSA-N

>  <PUBCHEM_XLOGP3>
-4.3

>  <PUBCHEM_EXACT_MASS>
342.116212

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O11

>  <PUBCHEM_MOLECULAR_WEIGHT>
342.29648

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OCC2C(C(C(O2)(CO)O)O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H](C(O2)(CO)O)O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
190

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.116212

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
12  19  5
16  2  6
21  23  5
13  4  6
14  5  5
15  6  3
17  7  6
18  8  5
20  9  6

$$$$
439579
  Marvin  02260917012D          

 16 15  0  0  1  0            999 V2000
    4.5080    0.3341    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0784    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.8092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.5534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.3967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0791   -2.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5080    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
 11  7  1  6  0  0  0
 12  8  1  6  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439579

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
216

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASACABAAgAIAACQCAAAAAAAAAAAAIGAAAACABAAAAAAQAAEEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-4-[(3S)-3-amino-4-hydroxy-4-oxo-butyl]disulfanyl-butanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-4-[(3S)-3-amino-4-hydroxy-4-oxobutyl]disulfanylbutanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-4-[(3S)-3-amino-4-hydroxy-4-oxobutyl]disulfanylbutanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-4-[(3S)-3-azanyl-4-hydroxy-4-oxo-butyl]disulfanyl-butanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-4-[(3S)-3-amino-4-hydroxy-4-keto-butyl]disulfanyl-butyric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
ZTVZLYBCZNMWCF-WDSKDSINSA-N

>  <PUBCHEM_XLOGP3_AA>
-5.6

>  <PUBCHEM_EXACT_MASS>
268.055148

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H16N2O4S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
268.35364

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CSSCCC(C(=O)O)N)C(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
127

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
268.055148

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
11  7  6
12  8  6

$$$$
439586
  Marvin  02260917012D          

 34 36  0  0  1  0            999 V2000
    5.6655   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6655    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6655   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -2.8876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    2.8876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    3.3001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075    2.8876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799   -3.3001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
 17  2  1  6  0  0  0
 23  2  1  1  0  0  0
 21  3  1  6  0  0  0
 22  3  1  6  0  0  0
  4 23  1  0  0  0  0
  4 30  1  0  0  0  0
  5 25  1  0  0  0  0
  5 32  1  0  0  0  0
 18  6  1  1  0  0  0
 19  7  1  6  0  0  0
 24  8  1  1  0  0  0
 26  9  1  1  0  0  0
 27 10  1  6  0  0  0
 28 11  1  1  0  0  0
 29 12  1  6  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 31  1  1  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 29  1  0  0  0  0
 25 33  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 34  1  6  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439586

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
641

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

>  <PUBCHEM_CACTVS_HBOND_DONOR>
11

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PgAAAAAAAAAAAAAAAAAAAAAAAAAkSJAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)-3-tetrahydropyranyl]oxy]-3-tetrahydropyranyl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-methylol-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
FYGDTMLNYKFZSV-DZOUCCHMSA-N

>  <PUBCHEM_XLOGP3_AA>
-6.9

>  <PUBCHEM_EXACT_MASS>
504.169035

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H32O16

>  <PUBCHEM_MOLECULAR_WEIGHT>
504.43708

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
269

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
504.169035

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
34

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
14

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
27  10  6
28  11  5
29  12  6
32  14  3
17  2  6
23  2  5
20  31  5
25  33  5
21  3  6
22  3  6
30  34  6
18  6  5
19  7  6
24  8  5
26  9  5

$$$$
439616
  Marvin  02260917012D          

 11 11  0  0  1  0            999 V2000
    1.6500    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.4909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0790   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439616

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
138

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIwCIAAAgCIAiDSCAICAAAgAAAIiAFACIgJNjKAFRCAcAAkwAEJmAeIyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-hydroxy-2-phenyl-acetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-hydroxy-2-phenylacetic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-hydroxy-2-phenylacetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-hydroxy-2-phenyl-ethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-hydroxy-2-phenyl-acetic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
IWYDHOAUDWTVEP-ZETCQYMHSA-N

>  <PUBCHEM_XLOGP3>
0.6

>  <PUBCHEM_EXACT_MASS>
152.047344

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H8O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.14732

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(C(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)[C@@H](C(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.047344

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  1  6
4  6  8
4  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$
439626
  Marvin  02260917012D          

 45 48  0  0  1  0            999 V2000
    5.6655   -1.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -3.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -3.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -2.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -4.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -1.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    3.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    4.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    3.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814   -1.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -4.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.9842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655    0.9034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799   -2.8092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    0.4909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -0.7466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509   -0.3341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0944   -1.5717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944   -3.2217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799    0.4909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8089   -2.8092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2379   -2.8092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    2.1409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2379   -1.9842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9524   -3.2217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    2.9659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    3.3784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    2.9659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -1.5717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    2.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  6  0  0  0
 26  1  1  1  0  0  0
  2 26  1  0  0  0  0
  2 30  1  0  0  0  0
  3 28  1  0  0  0  0
  3 31  1  0  0  0  0
 23  4  1  6  0  0  0
 33  4  1  6  0  0  0
 31  5  1  1  0  0  0
 32  5  1  1  0  0  0
  6 33  1  0  0  0  0
  6 41  1  0  0  0  0
 24  7  1  1  0  0  0
  8 35  1  0  0  0  0
  8 43  1  0  0  0  0
 25  9  1  1  0  0  0
 27 10  1  6  0  0  0
 29 11  1  6  0  0  0
 34 12  1  6  0  0  0
 36 13  1  1  0  0  0
 37 14  1  6  0  0  0
 38 15  1  1  0  0  0
 16 39  1  0  0  0  0
 40 17  1  1  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  1  0  0  0  0
 22 28  1  0  0  0  0
 23 25  1  0  0  0  0
 23 30  1  0  0  0  0
 24 29  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 28 39  1  1  0  0  0
 29 31  1  0  0  0  0
 30 42  1  1  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 40  1  0  0  0  0
 35 44  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 41  1  0  0  0  0
 40 43  1  0  0  0  0
 41 45  1  6  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439626

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
918

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
21

>  <PUBCHEM_CACTVS_HBOND_DONOR>
14

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PgAAAAAAAAAAAAAAAAAAAAAAAAAkSJEgAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)-3-tetrahydropyranyl]oxy]-3-tetrahydropyranyl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)-3-tetrahydropyranyl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_NAME>
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-methylol-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22+,23+,24+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
LUEWUZLMQUOBSB-YQGOCCRESA-N

>  <PUBCHEM_XLOGP3_AA>
-9

>  <PUBCHEM_EXACT_MASS>
666.221858

>  <PUBCHEM_MOLECULAR_FORMULA>
C24H42O21

>  <PUBCHEM_MOLECULAR_WEIGHT>
666.57768

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)O)CO)CO)CO)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
348

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
666.221858

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
45

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
19

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
22  1  6
26  1  5
27  10  6
29  11  6
34  12  6
36  13  5
37  14  6
38  15  5
40  17  5
28  39  5
30  42  5
35  44  6
23  4  6
33  4  6
41  45  6
43  69  3
31  5  5
32  5  5
24  7  5
25  9  5

$$$$
439665
  Marvin  02260917012D          

  8  7  0  0  1  0            999 V2000
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  6  2  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439665

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
72.4

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAIAAgQgAIAAAAAAAAAAAFAAAABEBQAAAAAQAAFIAABAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R)-2,3,4-trihydroxybutanal

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R)-2,3,4-trihydroxybutanal

>  <PUBCHEM_IUPAC_NAME>
(2S,3R)-2,3,4-trihydroxybutanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R)-2,3,4-trihydroxybutanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R)-2,3,4-trihydroxybutyraldehyde

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
YTBSYETUWUMLBZ-QWWZWVQMSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.2

>  <PUBCHEM_EXACT_MASS>
120.042259

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H8O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
120.10392

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C=O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H]([C@@H](C=O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
77.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
120.042259

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
4

>  <PUBCHEM_BONDANNOTATIONS>
5  1  6
6  2  6

$$$$
439694
  Marvin  02260917012D          

 25 26  0  0  1  0            999 V2000
    5.6655   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  6  0  0  0
 16  1  1  6  0  0  0
  2 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  1  0  0  0  0
  3 23  1  0  0  0  0
 15  4  1  6  0  0  0
 17  5  1  6  0  0  0
 18  6  1  1  0  0  0
 21  7  1  1  0  0  0
 20  8  1  1  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 24  2  0  0  0  0
 13 25  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 19 24  1  6  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  1  1  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439694

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
511

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

>  <PUBCHEM_CACTVS_HBOND_DONOR>
8

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAIAACQCAIAAAAAAAAAAAFAAAAREBYAAAQiQAAFIAAHAAHKbAxAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R)-2-carboxy-4,5,6-trihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S,5R,6S)-6-[[(2S,3R,4R,5R)-2-carboxy-4,5,6-trihydroxy-3-tetrahydropyranyl]oxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R)-2-carboxy-4,5,6-trihydroxy-oxan-3-yl]oxy-3,4,5-trihydroxy-oxane-2-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R)-2-carboxy-4,5,6-trihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/t1-,2+,3+,4+,5+,6+,7-,8-,11?,12-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
IGSYEZFZPOZFNC-LKIWRGPLSA-N

>  <PUBCHEM_XLOGP3_AA>
-4.2

>  <PUBCHEM_EXACT_MASS>
370.074741

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H18O13

>  <PUBCHEM_MOLECULAR_WEIGHT>
370.26352

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1(C(C(OC(C1O)OC2C(C(C(OC2C(=O)O)O)O)O)C(=O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O[C@@H]2[C@@H]([C@H](C(O[C@@H]2C(=O)O)O)O)O)C(=O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
224

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
370.074741

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
14  1  6
16  1  6
19  24  6
22  25  5
15  4  6
17  5  6
18  6  5
21  7  5
20  8  5
23  9  3

$$$$
439742
  Marvin  02260917012D          

  8  7  0  0  1  0            999 V2000
    4.5080    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0791   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  5  3  1  6  0  0  0
  4  8  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439742

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
134

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAYBACQCAAAAAAAAAAAAIGAAAACgBAAAAAAQAAEEAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-cyano-propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-cyanopropanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-cyanopropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-3-cyano-propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-cyano-propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
BXRLWGXPSRYJDZ-VKHMYHEASA-N

>  <PUBCHEM_XLOGP3_AA>
-3.7

>  <PUBCHEM_EXACT_MASS>
114.042927

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H6N2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
114.10264

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C#N)C(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C#N)[C@@H](C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
87.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
114.042927

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  3  6

$$$$
439746
  Marvin  02260917012D          

 11 11  0  0  1  0            999 V2000
    3.5220   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.5404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.1279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075    0.1279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -0.6971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  6  2  1  1  0  0  0
  7  3  1  6  0  0  0
  8  4  1  6  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  1  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439746

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
139

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMCCAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAACQAAFAAAHAAHAYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,4S,5S,6R)-6-methyltetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_CAS_NAME>
(3R,4S,5S,6R)-6-methyltetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_NAME>
(3R,4S,5S,6R)-6-methyloxane-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,4S,5S,6R)-6-methyloxane-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4S,5S,6R)-6-methyltetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5-,6?/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
SHZGCJCMOBCMKK-GASJEMHNSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.1

>  <PUBCHEM_EXACT_MASS>
164.068473

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
164.15648

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
90.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
164.068473

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
6  2  5
7  3  6
8  4  6
10  5  3
9  11  5

$$$$
439762
  Marvin  02260917012D          

 27 28  0  0  1  0            999 V2000
    7.2732    2.1502    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0435    0.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035    1.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045    2.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.9668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -0.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5586    1.7377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.9668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9877    2.5628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6857    1.4358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8607    2.8648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8240    1.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3760    2.0734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1297    1.7377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -0.4918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.9043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -1.7293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -2.1418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.7293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4080   -0.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8442    2.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  2  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
 16  3  1  1  0  0  0
 20  3  1  1  0  0  0
  4 20  1  0  0  0  0
  4 24  1  0  0  0  0
 17  5  1  1  0  0  0
 18  6  1  6  0  0  0
 21  7  1  1  0  0  0
 22  8  1  6  0  0  0
 23  9  1  1  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 26  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 27  1  6  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439762

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
542

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

>  <PUBCHEM_CACTVS_HBOND_DONOR>
9

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAIAAAAAAAAAAAAAAAAAASAAAAAkAAAAAAAAAAAAAAAAGgAACCAACBSwgAMACAAABxAAQAAAAIAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2-tetrahydrofuranyl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxolan-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4S,5S)-3,4-dihydroxy-5-methylol-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
PJTTXANTBQDXME-UGDNZRGBSA-N

>  <PUBCHEM_XLOGP3>
-5.3

>  <PUBCHEM_EXACT_MASS>
422.082542

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H23O14P

>  <PUBCHEM_MOLECULAR_WEIGHT>
422.276381

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OC2(C(C(C(O2)COP(=O)(O)O)O)O)CO)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)CO)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
236

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.082542

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
27

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
19  26  5
24  27  6
16  3  5
20  3  5
17  5  5
18  6  6
21  7  5
22  8  6
23  9  5

$$$$
439766
  Marvin  02260917012D          

 10  9  0  0  1  0            999 V2000
    3.8240    0.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  6  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439766

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
163

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESAgAACCAAAAgAIAACQCAIAAAAAAAAAAAFAAAABABQAAAAAQAAFIAABAABDAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-hydroxy-2-methyl-butanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-hydroxy-2-methylbutanedioic acid

>  <PUBCHEM_IUPAC_NAME>
(2R)-2-hydroxy-2-methylbutanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-hydroxy-2-methyl-butanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-hydroxy-2-methyl-succinic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
XFTRTWQBIOMVPK-RXMQYKEDSA-N

>  <PUBCHEM_XLOGP3>
-0.9

>  <PUBCHEM_EXACT_MASS>
148.037173

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H8O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
148.11402

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC(=O)O)(C(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@](CC(=O)O)(C(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
94.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
148.037173

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
6  1  6

$$$$
439917
  Marvin  02260917012D          

 18 19  0  0  1  0            999 V2000
    6.2815    0.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2179   -0.8833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5379    0.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    1.2992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    0.5149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0791   -0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -1.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742   -0.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868    1.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2432    2.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  8  5  1  1  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439917

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
332

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADCjBngQ+yPLJkgCoAzX3XACCgCAxAiAI2aG4ZJgKIPLAkbGEYAhklgDYyAeY2fKOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-acetamido-3-(1H-indol-3-yl)propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-acetamido-3-(1H-indol-3-yl)propanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2R)-2-acetamido-3-(1H-indol-3-yl)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-acetamido-3-(1H-indol-3-yl)propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-acetamido-3-(1H-indol-3-yl)propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
DZTHIGRZJZPRDV-GFCCVEGCSA-N

>  <PUBCHEM_XLOGP3>
1.1

>  <PUBCHEM_EXACT_MASS>
246.100442

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H14N2O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
246.26186

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
82.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.100442

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
10  13  8
12  15  8
13  16  8
15  16  8
4  10  8
4  11  8
8  5  5
7  11  8
7  9  8
9  10  8
9  12  8

$$$$
439958
  Marvin  02260917012D          

 16 15  0  0  1  0            999 V2000
    7.3659    0.2063    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784   -0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
 11  2  1  6  0  0  0
 12  3  1  6  0  0  0
 13  4  1  1  0  0  0
  5 15  1  0  0  0  0
 14  6  1  6  0  0  0
  7 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439958

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
263

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgPAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACBSggAIAAAAAAxAIQAgQgIIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-hexyl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-hexyl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-keto-hexyl] dihydrogen phosphate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
VFRROHXSMXFLSN-SLPGGIOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-4.5

>  <PUBCHEM_EXACT_MASS>
260.029719

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H13O9P

>  <PUBCHEM_MOLECULAR_WEIGHT>
260.135781

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(C(C=O)O)O)O)O)OP(=O)(O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)(O)O

>  <PUBCHEM_CACTVS_TPSA>
165

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
260.029719

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
10

>  <PUBCHEM_BONDANNOTATIONS>
11  2  6
12  3  6
13  4  5
14  6  6

$$$$
440053
  Marvin  02260917012D          

 14 14  0  0  1  0            999 V2000
    4.5080   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  2  0  0  0  0
  4 14  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  9  6  1  6  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
440053

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
312

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjOAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQBCAPAAgCIACHWWACAAAAAAgAIAIGIAECCQAgAAAAUQAAKFyIAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-(2,4-dioxo-1-pyrimidinyl)propanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-3-(2,4-dioxopyrimidin-1-yl)propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-(2,4-diketopyrimidin-1-yl)propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
FACUYWPMDKTVFU-BYPYZUCNSA-N

>  <PUBCHEM_XLOGP3_AA>
-4.4

>  <PUBCHEM_EXACT_MASS>
199.059306

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H9N3O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
199.16406

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN(C(=O)NC1=O)CC(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN(C(=O)NC1=O)C[C@@H](C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
113

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
199.059306

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
11  13  8
13  14  8
5  10  8
5  11  8
9  6  6
7  10  8
7  14  8

$$$$
440080
  Marvin  02260917012D          

 34 36  0  0  1  0            999 V2000
    6.0631    1.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521    0.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8224    1.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9691    0.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666   -1.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0369   -0.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419    1.1677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952    2.6898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902    1.2755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3231   -0.7717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3231   -2.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521   -3.2468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498    3.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9508    2.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814   -0.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810   -3.2468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0343    0.8286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8095    0.5464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3174    1.1965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8561    1.8805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9979    1.6146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2097    0.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226    1.8968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7521   -0.7717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7147    1.2467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1761    0.5627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0376   -1.1842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0376   -2.0092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7521   -2.4218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4666   -2.0092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2800    2.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1383    2.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8938   -0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810   -2.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
 17  2  1  6  0  0  0
 24  2  1  1  0  0  0
 21  3  1  6  0  0  0
  3 22  1  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5 24  1  0  0  0  0
  5 30  1  0  0  0  0
 18  6  1  6  0  0  0
 19  7  1  1  0  0  0
 23  8  1  6  0  0  0
 25  9  1  1  0  0  0
 27 10  1  1  0  0  0
 28 11  1  6  0  0  0
 29 12  1  1  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 32  1  6  0  0  0
 21 23  1  0  0  0  0
 21 31  1  1  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 26 33  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 34  1  6  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
440080

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
670

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

>  <PUBCHEM_CACTVS_HBOND_DONOR>
11

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PgAAAAAAAAAAAAAAAAAAASJAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)-2-tetrahydrofuranyl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-dimethylol-tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
VAWYEUIPHLMNNF-OESPXIITSA-N

>  <PUBCHEM_XLOGP3>
-5.5

>  <PUBCHEM_EXACT_MASS>
504.169035

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H32O16

>  <PUBCHEM_MOLECULAR_WEIGHT>
504.43708

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)COC3(C(C(C(O3)CO)O)O)CO)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
269

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
504.169035

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
34

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
13

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
27  10  5
28  11  6
29  12  5
17  2  6
24  2  5
20  32  6
26  33  6
21  3  6
30  34  6
18  6  6
19  7  5
23  8  6
25  9  5

$$$$
440114
  Marvin  02260917012D          

 21 24  0  0  1  0            999 V2000
    7.1363    1.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -0.0648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3849   -0.4773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9196   -0.4830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0993   -0.0648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993    0.7602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9130   -1.3423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6703    0.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    1.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -1.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    1.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    0.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -1.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  1  0  0  0
  4  6  1  0  0  0  0
  4 10  1  6  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  1  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  1  0  0  0
  8 12  1  0  0  0  0
  8 17  1  6  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 17 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
440114

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
496

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCPgAAAAAAAAACAAAQAACAAAAAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

>  <PUBCHEM_IUPAC_NAME>
(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-quinone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14+,15+,16+,18+,19+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
RAJWOBJTTGJROA-QJISAEMRSA-N

>  <PUBCHEM_XLOGP3>
3.6

>  <PUBCHEM_EXACT_MASS>
288.20893

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H28O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
288.42442

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C

>  <PUBCHEM_CACTVS_TPSA>
34.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.20893

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
6

>  <PUBCHEM_BONDANNOTATIONS>
3  22  6
4  23  5
5  16  5
6  24  6
7  19  5
8  25  5

$$$$
440121
  Marvin  02260917012D          

 13 12  0  0  1  0            999 V2000
    5.3330    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.8563    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    1.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6185    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
 12  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  CHG  1   3   1
M  END
>  <PUBCHEM_COMPOUND_CID>
440121

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
164

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCANAAgAIAACQCAAAAAAAAAAAAIGIAAACABIAgAAEQAAEEAAAAAGYSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(5S)-5-amino-6-hydroxy-6-oxo-hexyl]-trimethyl-ammonium

>  <PUBCHEM_IUPAC_CAS_NAME>
[(5S)-5-amino-6-hydroxy-6-oxohexyl]-trimethylammonium

>  <PUBCHEM_IUPAC_NAME>
[(5S)-5-amino-6-hydroxy-6-oxohexyl]-trimethylazanium

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(5S)-5-azanyl-6-hydroxy-6-oxo-hexyl]-trimethyl-azanium

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(5S)-5-amino-6-hydroxy-6-keto-hexyl]-trimethyl-ammonium

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
MXNRLFUSFKVQSK-QMMMGPOBSA-O

>  <PUBCHEM_XLOGP3>
-2.1

>  <PUBCHEM_EXACT_MASS>
189.160303

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H21N2O2+

>  <PUBCHEM_MOLECULAR_WEIGHT>
189.27524

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+](C)(C)CCCCC(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+](C)(C)CCCC[C@@H](C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
63.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
189.160303

>  <PUBCHEM_TOTAL_CHARGE>
1

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
12  4  6

$$$$
440168
  Marvin  02260917012D          

 21 24  0  0  1  0            999 V2000
    7.5784    2.2707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1025   -2.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -1.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    1.2351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5414    0.4100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269   -0.0025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1125    0.4100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3220    1.4865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269    1.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220    0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125    1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035    0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -0.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    2.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -1.2971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3550   -0.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970    0.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -1.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150    0.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -0.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
 16  2  1  1  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  6  0  0  0
  7 11  1  0  0  0  0
  7 15  1  1  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
440168

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
411

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgINiKCERKAcAAkwBEImAfAwPAPoAABAAAQAADAAAYAADAAAIAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R,8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
(6R,8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol

>  <PUBCHEM_IUPAC_NAME>
(6R,8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6R,8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6R,8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C18H24O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-17,19-21H,4-7,9H2,1H3/t12-,13-,15+,16-,17+,18+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
QZZRQURPSRWTLG-UXCAXZQLSA-N

>  <PUBCHEM_XLOGP3>
2.7

>  <PUBCHEM_EXACT_MASS>
288.172545

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H24O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
288.38136

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2O)CC(C4=C3C=CC(=C4)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C[C@H](C4=C3C=CC(=C4)O)O

>  <PUBCHEM_CACTVS_TPSA>
60.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.172545

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
8  1  5
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
16  2  5
20  21  8
4  14  5
5  22  6
6  23  5
7  24  6

$$$$
440274
  Marvin  02260917012D          

 13 13  0  0  1  0            999 V2000
    5.7805    0.2643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3389   -1.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2112    0.7743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -0.8148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    0.4548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -0.0328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7696   -0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849   -0.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1674   -0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8243    1.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266    1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300    0.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  6  3  1  6  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
440274

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
184

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQCAAACCjBlgQvmBfJkgCoART3bAAAgC2xEqABUYG4cAiCaBJA2SGUQAAMkAJQQCC8EQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-(dimethylamino)-3-(1H-imidazol-5-yl)propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-(dimethylamino)-3-(1H-imidazol-5-yl)propanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-(dimethylamino)-3-(1H-imidazol-5-yl)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-(dimethylamino)-3-(1H-imidazol-5-yl)propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-(dimethylamino)-3-(1H-imidazol-5-yl)propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
IMOBSLOLPCWZKQ-ZETCQYMHSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.3

>  <PUBCHEM_EXACT_MASS>
183.100777

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H13N3O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
183.20772

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C(CC1=CN=CN1)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)[C@@H](CC1=CN=CN1)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
69.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
183.100777

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
6  3  6
4  13  8
4  8  8
5  12  8
5  13  8
8  12  8

$$$$
440294
  Marvin  02260917012D          

 12 13  0  0  1  0            999 V2000
    3.5219   -1.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -0.2989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.2989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075    0.1136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2364    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9739   -0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9739    1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214    0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214    0.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  4  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
440294

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
188

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAyQAAAAAAAAACJAAAAGgAACAAADBSgmAIwAIAAAgCAAiBCAAACAAAgAAAIiAAACIgJNiKAERCAcAAkwAEJmAeAwKAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2S)-1,2-dihydronaphthalene-1,2-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
(1R,2S)-1,2-dihydronaphthalene-1,2-diol

>  <PUBCHEM_IUPAC_NAME>
(1R,2S)-1,2-dihydronaphthalene-1,2-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2S)-1,2-dihydronaphthalene-1,2-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2S)-1,2-dihydronaphthalene-1,2-diol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
QPUHWUSUBHNZCG-VHSXEESVSA-N

>  <PUBCHEM_XLOGP3_AA>
0.8

>  <PUBCHEM_EXACT_MASS>
162.06808

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H10O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
162.1852

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(C(C=CC2=C1)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2[C@H]([C@H](C=CC2=C1)O)O

>  <PUBCHEM_CACTVS_TPSA>
40.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
162.06808

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
3  1  5
10  12  8
11  12  8
4  2  5
5  6  8
5  9  8
6  10  8
9  11  8

$$$$
440473
  Marvin  02260917012D          

 14 14  0  0  1  0            999 V2000
    2.0930    2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.9818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
440473

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
321

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQCAAACCzBgAQACANAAgCIAKDWSAIAAAAgAgAIAIHIAEgCQAgAAAAUQAACUAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-(3-hydroxy-4-oxo-1-pyridyl)propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-(3-hydroxy-4-oxo-1-pyridyl)propanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-(3-hydroxy-4-oxopyridin-1-yl)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-3-(3-hydroxy-4-oxo-pyridin-1-yl)propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-(3-hydroxy-4-keto-1-pyridyl)propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
WZNJWVWKTVETCG-YFKPBYRVSA-N

>  <PUBCHEM_XLOGP3_AA>
-3.5

>  <PUBCHEM_EXACT_MASS>
198.064057

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H10N2O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
198.176

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN(C=C(C1=O)O)CC(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN(C=C(C1=O)O)C[C@@H](C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
104

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.064057

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
10  13  8
12  14  8
13  14  8
5  10  8
5  9  8
8  6  6
9  12  8

$$$$
440560
  Marvin  02260917012D          

 31 34  0  0  1  0            999 V2000
    2.0920   -2.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414   -0.1431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5414   -0.9682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3220    0.1083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3617   -1.3863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8269   -1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -2.2456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1125   -0.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220   -1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035   -0.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -0.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -2.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -2.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -2.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5784    0.8925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5970   -0.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414   -1.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -2.2516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8150   -1.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681   -0.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856    1.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9986   -3.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736   -3.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0274    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6420    1.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4493    2.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1546    3.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5128    2.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  1  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  6  0  0  0
  4 11  1  1  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 22  1  1  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  1  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 20  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 16 23  1  0  0  0  0
 16 26  1  6  0  0  0
 17 21  1  0  0  0  0
 20 21  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
440560

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
716

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAyRIAAAAAAAETIAAAAGgAACAAADxSggAICAAAAAgCAAgBAAAAAAAAgAAAACAAAAAgAEAIAAAAAQAAEgAAIAAOAwPAPgAAAAAAAAABAAAYAADAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,5R,10S,13R,14R,17R)-17-[(1R)-1,5-dimethylhexyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(3S,5R,10S,13R,14R,17R)-17-[(1R)-1,5-dimethylhexyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_NAME>
(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,5R,10S,13R,14R,17R)-17-[(1R)-1,5-dimethylhexyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C30H52O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h20-22,25-26,31H,9-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
MBZYKEVPFYHDOH-BQNIITSRSA-N

>  <PUBCHEM_XLOGP3_AA>
9.4

>  <PUBCHEM_EXACT_MASS>
428.401816

>  <PUBCHEM_MOLECULAR_FORMULA>
C30H52O

>  <PUBCHEM_MOLECULAR_WEIGHT>
428.73328

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.401816

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
31

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
20  1  5
16  26  6
2  18  5
3  19  6
4  32  6
5  22  5
7  33  6

$$$$
440575
  Marvin  02260917012D          

  9  9  0  0  1  0            999 V2000
    2.8628   -1.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366    1.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950    0.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602    0.8346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477   -0.4350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0928    0.3497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1727   -0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4278    0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081    0.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  1  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
440575

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
125

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYACALAAgAIAACQCAAAAAAAAAAAAIGIAAACEBYAgCAEQAAHMACQAACYEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S)-3-hydroxypyrrolidine-2-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S)-3-hydroxy-2-pyrrolidinecarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
(2S,3S)-3-hydroxypyrrolidine-2-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S)-3-hydroxypyrrolidine-2-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S)-3-hydroxyproline

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
BJBUEDPLEOHJGE-IMJSIDKUSA-N

>  <PUBCHEM_XLOGP3>
-3.2

>  <PUBCHEM_EXACT_MASS>
131.058243

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H9NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
131.12986

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CNC(C1O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN[C@@H]([C@H]1O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
69.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
131.058243

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  1  6
6  9  5

$$$$
440623
  Marvin  02260917012D          

 21 24  0  0  1  0            999 V2000
    7.1382    2.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653    0.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520   -1.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1013    0.1720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1013    0.9970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3868   -0.2405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6723    0.1720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3868    1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819   -0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6723    0.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000   -1.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    1.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3634    0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1013    1.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216   -0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6592   -1.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150   -1.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569    0.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433   -1.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749   -0.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  1  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  6  0  0  0
  7 10  1  0  0  0  0
  7 15  1  1  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
440623

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
448

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADwSAmAAyBoAAAgCIAqBSAAACAAAgIAAAiAEGiIgJJjKCERKAcAEkwBEJmAeIyPCPoAABAAAQQADAAAYAACCAAAAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S)-2,3-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S)-2,3-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

>  <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S)-2,3-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S)-2,3-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S)-2,3-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
SWINWPBPEKHUOD-JPVZDGGYSA-N

>  <PUBCHEM_XLOGP3>
2.8

>  <PUBCHEM_EXACT_MASS>
286.156895

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H22O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
286.36548

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2=O)CCC4=CC(=C(C=C34)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)O)O

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.156895

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
62

>  <PUBCHEM_BONDANNOTATIONS>
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
20  21  8
4  22  6
5  14  5
6  23  5
7  24  6

$$$$
440624
  Marvin  02260917012D          

 22 25  0  0  1  0            999 V2000
    7.1382    2.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653    0.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520   -1.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1013    0.1720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1013    0.9970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3868   -0.2405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6723    0.1720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3868    1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819   -0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6723    0.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000   -1.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    1.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3634    0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1013    1.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216   -0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6592   -1.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150   -1.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569    0.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433   -1.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749   -0.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748    1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  1  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  6  0  0  0
  7 10  1  0  0  0  0
  7 15  1  1  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
440624

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
462

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADwSAmAIyBoAABgCIAqBSAAACCAAgIAAAiAEGiIgNJjKGMRqAcCMkwBELuAeIyPCPoAABAAAQQADAAAYAACCAAAAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

>  <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
WHEUWNKSCXYKBU-QPWUGHHJSA-N

>  <PUBCHEM_XLOGP3>
3.1

>  <PUBCHEM_EXACT_MASS>
300.172545

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H24O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
300.39206

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2=O)CCC4=CC(=C(C=C34)OC)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)OC)O

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.172545

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
18

>  <PUBCHEM_BONDANNOTATIONS>
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
20  21  8
4  23  6
5  14  5
6  24  5
7  25  6

$$$$
440658
  Marvin  02260917012D          

 23 24  0  0  1  0            999 V2000
    3.5220   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
 16  2  1  6  0  0  0
  2 21  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
 13  4  1  1  0  0  0
 14  5  1  6  0  0  0
 15  6  1  1  0  0  0
 17  7  1  1  0  0  0
 18  8  1  6  0  0  0
 20  9  1  1  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  6  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  1  0  0  0
 20 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
440658

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
382

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
8

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,4S,5S,6R)-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_CAS_NAME>
(3R,4S,5S,6R)-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_NAME>
(3R,4S,5S,6R)-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,4S,5S,6R)-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4S,5S,6R)-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
DLRVVLDZNNYCBX-ABXHMFFYSA-N

>  <PUBCHEM_XLOGP3_AA>
-4.7

>  <PUBCHEM_EXACT_MASS>
342.116212

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O11

>  <PUBCHEM_MOLECULAR_WEIGHT>
342.29648

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
190

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.116212

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
12  21  6
19  23  5
16  2  6
22  35  3
13  4  5
14  5  6
15  6  5
17  7  5
18  8  6
20  9  5

$$$$
440667
  Marvin  02260917012D          

 12 12  0  0  1  0            999 V2000
    4.2017    0.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   -0.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    1.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042   -1.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0991   -1.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537    0.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5342   -0.1826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7496    0.0724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7892   -0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781    0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6142   -0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  1 12  1  0  0  0  0
  8  2  1  1  0  0  0
  3 10  1  0  0  0  0
  4  9  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
440667

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
244

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAABgAIAICQCAIAAAAAAAAAAAFAAAABEBYIAAQCQAAFIAADAAGKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(5R)-5-[(1S)-1,2-dihydroxyethyl]tetrahydrofuran-2,3,4-trione

>  <PUBCHEM_IUPAC_CAS_NAME>
(5R)-5-[(1S)-1,2-dihydroxyethyl]tetrahydrofuran-2,3,4-trione

>  <PUBCHEM_IUPAC_NAME>
(5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-trione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-trione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5R)-5-[(1S)-1,2-dihydroxyethyl]tetrahydrofuran-2,3,4-trione

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
SBJKKFFYIZUCET-JLAZNSOCSA-N

>  <PUBCHEM_XLOGP3_AA>
-1

>  <PUBCHEM_EXACT_MASS>
174.016438

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H6O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
174.10824

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C1C(=O)C(=O)C(=O)O1)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]([C@@H]1C(=O)C(=O)C(=O)O1)O)O

>  <PUBCHEM_CACTVS_TPSA>
101

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
174.016438

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
8  2  5
7  13  6

$$$$
440705
  Marvin  02260917012D          

 24 27  0  0  1  0            999 V2000
    2.0920   -2.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0273    1.8799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419    2.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413    0.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413   -0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269   -1.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124   -0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617   -1.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3219    0.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269    0.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124    0.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3219   -0.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035   -0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8401   -1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -1.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413    1.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -0.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992   -2.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680   -0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    1.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -0.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -1.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3855    1.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 21  2  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
440705

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
567

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGCIAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAAgAEBIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

>  <PUBCHEM_IUPAC_NAME>
2-hydroxy-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxy-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
MOIQRAOBRXUWGN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.6

>  <PUBCHEM_EXACT_MASS>
332.235145

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H32O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
332.47698

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2C(=O)CO)CC=C4C3(CCC(C4)O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC3C(C1CCC2C(=O)CO)CC=C4C3(CCC(C4)O)C

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.235145

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
4

>  <PUBCHEM_BONDANNOTATIONS>
23  1  3
4  16  3
5  12  3
6  14  3
7  11  3
8  19  3
9  21  3

$$$$
440864
  Marvin  02260917012D          

  7  6  0  0  1  0            999 V2000
    2.0930    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0930   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
440864

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
69.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBAAAAAAQAAEAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-hydroxybutanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-hydroxybutanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-hydroxybutanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-hydroxybutanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-hydroxybutyric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
AFENDNXGAFYKQO-VKHMYHEASA-N

>  <PUBCHEM_XLOGP3_AA>
0.1

>  <PUBCHEM_EXACT_MASS>
104.047344

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H8O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
104.10452

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@H](C(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
104.047344

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  1  6

$$$$
440917
  Marvin  02260917012D          

 10 10  0  0  1  0            999 V2000
    2.3645    0.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  1  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
440917

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
163

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAAAAAAAAAAAiAAAAAAAAAAAAAAAAGAAAAAAADQCAAAACAAAAAACAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAAgAAIAAMAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(4R)-4-isopropenyl-1-methyl-cyclohexene

>  <PUBCHEM_IUPAC_CAS_NAME>
(4R)-4-isopropenyl-1-methylcyclohexene

>  <PUBCHEM_IUPAC_NAME>
(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4R)-1-methyl-4-prop-1-en-2-yl-cyclohexene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R)-4-isopropenyl-1-methyl-cyclohexene

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
XMGQYMWWDOXHJM-JTQLQIEISA-N

>  <PUBCHEM_XLOGP3_AA>
3.4

>  <PUBCHEM_EXACT_MASS>
136.125201

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16

>  <PUBCHEM_MOLECULAR_WEIGHT>
136.23404

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC(CC1)C(=C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC[C@@H](CC1)C(=C)C

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
136.125201

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
1  7  5

$$$$
440936
  Marvin  02260917012D          

 19 20  0  0  1  0            999 V2000
    3.5220   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0930   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  8  2  1  1  0  0  0
  9  3  1  6  0  0  0
 12  4  1  1  0  0  0
  4 14  1  0  0  0  0
 10  5  1  6  0  0  0
  6 13  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  1  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
440936

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
279

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAACAAACBSwkAMwDoAABgCAACBCAAACCAAgIAAIiAAGCIgdNiKGMRqieCClwBEPuAfAYAwAAQAAAAAAAAACAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_NAME>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5S,6R)-2-(4-hydroxyphenoxy)-6-methylol-tetrahydropyran-3,4,5-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
BJRNKVDFDLYUGJ-RMPHRYRLSA-N

>  <PUBCHEM_XLOGP3>
-0.7

>  <PUBCHEM_EXACT_MASS>
272.089603

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H16O7

>  <PUBCHEM_MOLECULAR_WEIGHT>
272.25124

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
120

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.089603

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
11  13  5
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
8  2  5
9  3  6
12  4  5
10  5  6

$$$$
441032
  Marvin  02260917012D          

 12 12  0  0  1  0            999 V2000
    3.5220    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  7  2  1  1  0  0  0
  8  3  1  1  0  0  0
 10  4  1  6  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  6  0  0  0
 10 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
441032

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
151

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAACQAAFAAAHAAHAYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,4R,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_CAS_NAME>
(3S,4R,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_NAME>
(3S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4R,5S,6R)-6-methyloltetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6?/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
WQZGKKKJIJFFOK-RSVSWTKNSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.6

>  <PUBCHEM_EXACT_MASS>
180.063388

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.15588

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@H]([C@@H](C(O1)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
110

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.063388

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
7  2  5
8  3  5
10  4  6
11  5  3
9  12  6

$$$$
441035
  Marvin  02260917012D          

 12 12  0  0  1  0            999 V2000
    3.5220    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  7  2  1  6  0  0  0
  8  3  1  6  0  0  0
 10  4  1  6  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  6  0  0  0
 10 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
441035

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
151

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAACQAAFAAAHAAHAYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,4S,5R,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_CAS_NAME>
(3S,4S,5R,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_NAME>
(3S,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4S,5R,6R)-6-methyloltetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6?/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
WQZGKKKJIJFFOK-WHZQZERISA-N

>  <PUBCHEM_XLOGP3_AA>
-2.6

>  <PUBCHEM_EXACT_MASS>
180.063388

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.15588

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@@H]([C@@H]([C@@H](C(O1)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
110

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.063388

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
7  2  6
8  3  6
10  4  6
11  5  3
9  12  6

$$$$
441040
  Marvin  02260917012D          

 11 11  0  0  1  0            999 V2000
    4.1497   -0.1573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301    0.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848   -1.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    1.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9113    1.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    0.3276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8148   -0.1573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0697   -0.9419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8947   -0.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    1.1526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1967    1.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  1  9  1  0  0  0  0
  7  2  1  6  0  0  0
  8  3  1  1  0  0  0
 10  4  1  6  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
441040

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
148

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAABgAIAAgQgAIAAAAAAAAAAAFAAAABEBYAAAACQAAFIAADAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[(2S,3S,4R)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-acetaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[(2S,3S,4R)-3,4-dihydroxy-2-tetrahydrofuranyl]-2-hydroxyacetaldehyde

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-[(2S,3S,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[(2S,3S,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-ethanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[(2S,3S,4R)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-acetaldehyde

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H10O5/c7-1-3(8)6-5(10)4(9)2-11-6/h1,3-6,8-10H,2H2/t3-,4-,5+,6-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
WZYRMLAWNVOIEX-ARQDHWQXSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.9

>  <PUBCHEM_EXACT_MASS>
162.052823

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H10O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
162.1406

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(O1)C(C=O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@@H]([C@H](O1)[C@@H](C=O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
87

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
162.052823

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
4

>  <PUBCHEM_BONDANNOTATIONS>
7  2  6
8  3  5
10  4  6
6  12  6

$$$$
441422
  Marvin  02260917012D          

 23 24  0  0  1  0            999 V2000
    3.5220   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0930   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
 16  3  1  1  0  0  0
  3 21  1  0  0  0  0
 13  4  1  1  0  0  0
 14  5  1  6  0  0  0
 15  6  1  1  0  0  0
 17  7  1  6  0  0  0
 18  8  1  6  0  0  0
 20  9  1  1  0  0  0
 22 10  1  6  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  6  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  1  0  0  0
 20 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
441422

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
382

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
8

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
DLRVVLDZNNYCBX-LIZSDCNHSA-N

>  <PUBCHEM_XLOGP3_AA>
-4.7

>  <PUBCHEM_EXACT_MASS>
342.116212

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O11

>  <PUBCHEM_MOLECULAR_WEIGHT>
342.29648

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
190

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.116212

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
22  10  6
12  21  6
19  23  5
16  3  5
13  4  5
14  5  6
15  6  5
17  7  6
18  8  6
20  9  5

$$$$
441667
  Marvin  02260917012D          

 32 35  0  0  1  0            999 V2000
    4.9509   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.4438    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    7.1079   -1.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5779    1.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -2.6813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174   -0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16  2  1  6  0  0  0
  2 18  1  0  0  0  0
 12  3  1  6  0  0  0
 13  4  1  1  0  0  0
 14  5  1  1  0  0  0
  6 17  1  0  0  0  0
  7 19  2  0  0  0  0
  7 22  1  0  0  0  0
  8 24  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 29  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  CHG  1   7   1
M  END
>  <PUBCHEM_COMPOUND_CID>
441667

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
623

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

>  <PUBCHEM_CACTVS_HBOND_DONOR>
8

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAACR9AAAGgAACAAADBSwmAMwDsAABkCIAqBSAAICCAAkIAAIiAFGiMgdNzaGNR6ieWOl4BUPuYfK7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromenylium-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-chromenyliumyl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_NAME>
(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1-benzopyrylium-3-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
RKWHWFONKJEUEF-GQUPQBGVSA-O

>  <PUBCHEM_EXACT_MASS>
449.108387

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H21O11+

>  <PUBCHEM_MOLECULAR_WEIGHT>
449.38484

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
181

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
449.108387

>  <PUBCHEM_TOTAL_CHARGE>
1

>  <PUBCHEM_HEAVY_ATOM_COUNT>
32

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
154

>  <PUBCHEM_BONDANNOTATIONS>
15  17  6
18  19  8
18  20  8
16  2  6
20  21  8
21  22  8
21  24  8
22  25  8
23  26  8
23  27  8
24  28  8
25  29  8
26  30  8
27  31  8
28  29  8
12  3  6
30  32  8
31  32  8
13  4  5
14  5  5
7  19  8
7  22  8

$$$$
442428
  Marvin  02260917012D          

 41 45  0  0  1  0            999 V2000
   10.0036    0.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2970   -1.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4325    0.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778   -0.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4357   -0.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4420   -1.7279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9972    2.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4229    3.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8550    2.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7323   -2.9681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0067   -0.0833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7228   -0.4931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7259   -1.3181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7164    1.1569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2938   -0.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7132    1.9819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0130   -1.7333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4261    2.3971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1421    1.9874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1454    1.1624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0163   -2.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8614    0.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.5213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1173   -1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  6  0  0  0
 18  1  1  1  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  1  0  0  0  0
  3 24  1  0  0  0  0
 19  4  1  1  0  0  0
  4 27  1  0  0  0  0
 16  5  1  1  0  0  0
 17  6  1  6  0  0  0
 20  7  1  6  0  0  0
 22  8  1  6  0  0  0
 23  9  1  1  0  0  0
 10 25  1  0  0  0  0
 11 30  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 35  2  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 33  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  2  0  0  0  0
 31 35  1  0  0  0  0
 32 34  1  0  0  0  0
 32 36  1  1  0  0  0
 34 35  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  2  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
442428

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
884

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

>  <PUBCHEM_CACTVS_HBOND_DONOR>
8

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aJECAAAAAACRQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAACCAAkIAAIiAEGCMgdNzaGNRqieWCl4BUPuQfI7OzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chroman-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-7-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-chromanone

>  <PUBCHEM_IUPAC_NAME>
(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chroman-4-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
DFPMSGMNTNDNHN-ZPHOTFPESA-N

>  <PUBCHEM_XLOGP3_AA>
-0.5

>  <PUBCHEM_EXACT_MASS>
580.179206

>  <PUBCHEM_MOLECULAR_FORMULA>
C27H32O14

>  <PUBCHEM_MOLECULAR_WEIGHT>
580.53458

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
225

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
580.179206

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
41

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
18

>  <PUBCHEM_BONDANNOTATIONS>
15  1  6
18  1  5
21  25  5
24  26  6
27  28  8
27  29  8
28  30  8
29  33  8
30  31  8
31  33  8
32  36  5
36  37  8
36  38  8
37  39  8
38  40  8
39  41  8
19  4  5
40  41  8
16  5  5
17  6  6
20  7  6
22  8  6
23  9  5

$$$$
442439
  Marvin  02260917012D          

 43 47  0  0  1  0            999 V2000
   10.2751    0.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5685   -1.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7040    0.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8493   -0.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7072   -0.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7136   -1.7279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2687    2.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6944    3.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1265    2.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0038   -2.9681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3794   -2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -2.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.9537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2782   -0.0833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9943   -0.4931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9974   -1.3181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9880    1.1569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5653   -0.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9847    1.9819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2846   -1.7333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6976    2.3971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4137    1.9874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4169    1.1624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2878   -2.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1329    0.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1364   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889   -0.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1364   -1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514   -1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.5213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3889   -1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  6  0  0  0
 19  1  1  1  0  0  0
  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
 20  4  1  1  0  0  0
  4 28  1  0  0  0  0
 17  5  1  1  0  0  0
 18  6  1  6  0  0  0
 21  7  1  6  0  0  0
 23  8  1  6  0  0  0
 24  9  1  1  0  0  0
 10 26  1  0  0  0  0
 11 31  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 36  2  0  0  0  0
 14 40  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  2  0  0  0  0
 32 36  1  0  0  0  0
 33 35  1  0  0  0  0
 33 37  1  1  0  0  0
 35 36  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
442439

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
940

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

>  <PUBCHEM_CACTVS_HBOND_DONOR>
8

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aJECAAAAAACRQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAACCAAkIAAIiAEGiMgdNzaGNRqieWOl4BUPuQfI7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-7-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-chromanone

>  <PUBCHEM_IUPAC_NAME>
(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-2,3-dihydrochromen-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
ARGKVCXINMKCAZ-UZRWAPQLSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.5

>  <PUBCHEM_EXACT_MASS>
610.18977

>  <PUBCHEM_MOLECULAR_FORMULA>
C28H34O15

>  <PUBCHEM_MOLECULAR_WEIGHT>
610.56056

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
234

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
610.18977

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
43

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
25

>  <PUBCHEM_BONDANNOTATIONS>
16  1  6
19  1  5
22  26  5
25  27  6
28  29  8
28  30  8
29  31  8
30  34  8
31  32  8
32  34  8
33  37  5
37  38  8
37  39  8
38  40  8
39  41  8
20  4  5
40  42  8
41  42  8
17  5  5
18  6  6
21  7  6
23  8  6
24  9  5

$$$$
443163
  Marvin  02260917012D          

 11 11  0  0  1  0            999 V2000
    2.0930   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  6  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  1  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  6  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
443163

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
151

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADRSggAICAAAAAgCAAgBCAAAAAAAgAAAAAAAAAAgAEAIAAQAAQAAEgAAAAAGAwPAOAAAAAAAAAACAAAIAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2R,5R)-5-isopropenyl-2-methyl-cyclohexanol

>  <PUBCHEM_IUPAC_CAS_NAME>
(1R,2R,5R)-5-isopropenyl-2-methylcyclohexanol

>  <PUBCHEM_IUPAC_NAME>
(1R,2R,5R)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2R,5R)-2-methyl-5-prop-1-en-2-yl-cyclohexan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2R,5R)-5-isopropenyl-2-methyl-cyclohexanol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
KRCZYMFUWVJCLI-OPRDCNLKSA-N

>  <PUBCHEM_XLOGP3_AA>
3

>  <PUBCHEM_EXACT_MASS>
154.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.24932

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(CC1O)C(=C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@H](C[C@H]1O)C(=C)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.135765

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
4  1  6
2  8  5
3  9  6

$$$$
443239
  Marvin  02260917012D          

 10  9  0  0  1  0            999 V2000
    4.2365    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
443239

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
156

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYACABAAgAIAACQCAIAAAAAAAAAAIHAAAADEBwAAAAAQAAHMAABAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S)-2-amino-3-hydroxy-butanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S)-2-amino-3-hydroxybutanedioic acid

>  <PUBCHEM_IUPAC_NAME>
(2S,3S)-2-amino-3-hydroxybutanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S)-2-azanyl-3-hydroxy-butanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S)-2-amino-3-hydroxy-succinic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
YYLQUHNPNCGKJQ-LWMBPPNESA-N

>  <PUBCHEM_XLOGP3_AA>
-4.4

>  <PUBCHEM_EXACT_MASS>
149.032422

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H7NO5

>  <PUBCHEM_MOLECULAR_WEIGHT>
149.10208

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)O)(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
[C@H]([C@@H](C(=O)O)O)(C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
121

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
149.032422

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
8  1  6
7  6  6

$$$$
443586
  Marvin  02260917012D          

 13 13  0  0  1  0            999 V2000
    1.6500   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.1592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.7466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0791   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
443586

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
187

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCzBmAQwDoBAAgCIAiDSCACCAAAgIAAAiIGGDIgKJzKClROAcABlwBUImAe47LTOAAABCAAAAAAAAAIQAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-2-(3,5-dihydroxyphenyl)acetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-2-(3,5-dihydroxyphenyl)acetic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-2-(3,5-dihydroxyphenyl)acetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-2-(3,5-dihydroxyphenyl)ethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-2-(3,5-dihydroxyphenyl)acetic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
HOOWCUZPEFNHDT-ZETCQYMHSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.4

>  <PUBCHEM_EXACT_MASS>
183.053158

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H9NO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
183.16136

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C=C(C=C1O)O)C(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=C(C=C1O)O)[C@@H](C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
104

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
183.053158

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
6  5  6
7  8  8
7  9  8
8  11  8
9  10  8

$$$$
443650
  Marvin  02260917012D          

 33 36  0  0  1  0            999 V2000
    4.9509   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.4438    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    7.1079   -1.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5779    1.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -2.6813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174   -0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17  2  1  6  0  0  0
  2 19  1  0  0  0  0
 13  3  1  6  0  0  0
 14  4  1  1  0  0  0
 15  5  1  1  0  0  0
  6 18  1  0  0  0  0
  7 20  2  0  0  0  0
  7 23  1  0  0  0  0
  8 25  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 32  1  0  0  0  0
 28 31  2  0  0  0  0
 29 30  2  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  CHG  1   7   1
M  END
>  <PUBCHEM_COMPOUND_CID>
443650

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
641

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
9

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAACR9AAAGgAACAAADBSwmAMwDsAABkCIAqBSAAICCAAkIAAAiAFGiMgdNzaGNR6ieWOl4BUPuYfK7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-chromenyliumyl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_NAME>
(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium-3-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17-,18+,19-,21-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
XENHPQQLDPAYIJ-PEVLUNPASA-O

>  <PUBCHEM_EXACT_MASS>
465.103301

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H21O12+

>  <PUBCHEM_MOLECULAR_WEIGHT>
465.38424

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
202

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
465.103301

>  <PUBCHEM_TOTAL_CHARGE>
1

>  <PUBCHEM_HEAVY_ATOM_COUNT>
33

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
183

>  <PUBCHEM_BONDANNOTATIONS>
16  18  6
19  20  8
19  21  8
17  2  6
21  22  8
22  23  8
22  25  8
23  26  8
24  27  8
24  28  8
25  29  8
26  30  8
27  32  8
28  31  8
29  30  8
13  3  6
31  33  8
32  33  8
14  4  5
15  5  5
7  20  8
7  23  8

$$$$
443651
  Marvin  02260917012D          

 34 37  0  0  1  0            999 V2000
    4.9509   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.3654    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    7.1079   -1.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5779    1.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.3472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -2.7597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -1.5222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509   -2.3472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.1096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -2.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174   -0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17  2  1  6  0  0  0
  2 19  1  0  0  0  0
 13  3  1  6  0  0  0
 14  4  1  1  0  0  0
 15  5  1  1  0  0  0
  6 18  1  0  0  0  0
  7 20  2  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 31  1  0  0  0  0
  9 34  1  0  0  0  0
 10 30  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 27  1  0  0  0  0
 23 28  2  0  0  0  0
 24 26  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 30  2  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  CHG  1   7   1
M  END
>  <PUBCHEM_COMPOUND_CID>
443651

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
668

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
8

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAACR9AAAGgAACAAADBSwmAMyDsAABkCIAqBSAAICCAAkIAAAiAFGiMgdNzaGNR6ieWOl4BUPuYfK7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxy-5-methoxy-phenyl)-5,7-dihydroxy-chromenylium-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-chromenyliumyl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_NAME>
(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxy-5-methoxy-phenyl)-5,7-dihydroxy-chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxy-5-methoxy-phenyl)-5,7-dihydroxy-1-benzopyrylium-3-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,18-,19+,20-,22-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
CCQDWIRWKWIUKK-QKYBYQKWSA-O

>  <PUBCHEM_EXACT_MASS>
479.118951

>  <PUBCHEM_MOLECULAR_FORMULA>
C22H23O12+

>  <PUBCHEM_MOLECULAR_WEIGHT>
479.41082

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
191

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
479.118951

>  <PUBCHEM_TOTAL_CHARGE>
1

>  <PUBCHEM_HEAVY_ATOM_COUNT>
34

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
154

>  <PUBCHEM_BONDANNOTATIONS>
16  18  6
19  20  8
19  21  8
17  2  6
21  22  8
22  24  8
22  25  8
23  27  8
23  28  8
24  26  8
25  29  8
26  30  8
27  31  8
28  32  8
29  30  8
13  3  6
31  33  8
32  33  8
14  4  5
15  5  5
7  20  8
7  24  8

$$$$
443652
  Marvin  02260917012D          

 35 38  0  0  1  0            999 V2000
    5.2224   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.3654    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    7.3795   -1.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8494    1.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.3472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5080   -2.7597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935   -1.5222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2224   -2.3472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5080   -1.1096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9370   -2.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889   -0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17  2  1  6  0  0  0
  2 19  1  0  0  0  0
 13  3  1  6  0  0  0
 14  4  1  1  0  0  0
 15  5  1  1  0  0  0
  6 18  1  0  0  0  0
  7 20  2  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 31  1  0  0  0  0
  9 34  1  0  0  0  0
 10 32  1  0  0  0  0
 10 35  1  0  0  0  0
 11 30  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 32  1  0  0  0  0
 27 31  2  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  CHG  1   7   1
M  END
>  <PUBCHEM_COMPOUND_CID>
443652

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
669

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
7

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAACR9AAAGgAACAAADBSwmAMyDsAABkCIAqBSAAICCAAkIAAAiAFGiMgdNzaGNR6ieWOl4BUPuYfK7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-chromenyliumyl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_NAME>
(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)-1-benzopyrylium-3-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19-,20+,21-,23-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
PXUQTDZNOHRWLI-OXUVVOBNSA-O

>  <PUBCHEM_EXACT_MASS>
493.134601

>  <PUBCHEM_MOLECULAR_FORMULA>
C23H25O12+

>  <PUBCHEM_MOLECULAR_WEIGHT>
493.4374

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
180

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
493.134601

>  <PUBCHEM_TOTAL_CHARGE>
1

>  <PUBCHEM_HEAVY_ATOM_COUNT>
35

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
41

>  <PUBCHEM_BONDANNOTATIONS>
16  18  6
19  20  8
19  21  8
17  2  6
21  22  8
22  24  8
22  25  8
23  26  8
23  27  8
24  28  8
25  29  8
26  32  8
27  31  8
28  30  8
29  30  8
13  3  6
31  33  8
32  33  8
14  4  5
15  5  5
7  20  8
7  24  8

$$$$
443654
  Marvin  02260917012D          

 33 36  0  0  1  0            999 V2000
    4.9509   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.3654    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    7.1079   -1.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5779    1.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.3472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -2.7597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -1.5222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509   -2.3472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.1096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -2.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174   -0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16  2  1  6  0  0  0
  2 18  1  0  0  0  0
 12  3  1  6  0  0  0
 13  4  1  1  0  0  0
 14  5  1  1  0  0  0
  6 17  1  0  0  0  0
  7 19  2  0  0  0  0
  7 22  1  0  0  0  0
  8 24  1  0  0  0  0
  9 30  1  0  0  0  0
  9 33  1  0  0  0  0
 10 29  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 29  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  CHG  1   7   1
M  END
>  <PUBCHEM_COMPOUND_CID>
443654

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
638

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

>  <PUBCHEM_CACTVS_HBOND_DONOR>
7

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAACR9AAAGgAACAAADBSwmAMyDsAABkCIAqBSAAICCAAkIAAIiAFGiMgdNzaGNR6ieWOl4BUPuYfK7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-chromenyliumyl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_NAME>
(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-1-benzopyrylium-3-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
ZZWPMFROUHHAKY-OUUKCGNVSA-O

>  <PUBCHEM_EXACT_MASS>
463.124037

>  <PUBCHEM_MOLECULAR_FORMULA>
C22H23O11+

>  <PUBCHEM_MOLECULAR_WEIGHT>
463.41142

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
170

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
463.124037

>  <PUBCHEM_TOTAL_CHARGE>
1

>  <PUBCHEM_HEAVY_ATOM_COUNT>
33

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
53

>  <PUBCHEM_BONDANNOTATIONS>
15  17  6
18  19  8
18  20  8
16  2  6
20  21  8
21  22  8
21  24  8
22  25  8
23  26  8
23  27  8
24  28  8
25  29  8
26  30  8
27  31  8
28  29  8
12  3  6
30  32  8
31  32  8
13  4  5
14  5  5
7  19  8
7  22  8

$$$$
444188
  Marvin  02260917012D          

 53 58  0  0  1  0            999 V2000
    6.6163    1.2175    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.3307   -0.0200    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1011    3.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0611    3.0588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2621    1.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018    1.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3307    0.8050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0452   -3.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4742   -2.0826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3307   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3307   -2.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0288    1.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038    0.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5057   -0.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1557   -0.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9166   -7.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3865   -4.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585    4.6132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221    5.9340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4742   -4.5576    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4880    4.2992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    5.4567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9261   -4.5289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4742   -6.2076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    6.7611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6736   -5.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8816    3.1451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4336    2.5319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2941    3.8595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1873    2.8675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9018    2.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1562    4.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3692    5.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    5.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7597   -3.3201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7597   -2.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4742   -3.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0452   -2.0826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3183    5.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7597   -4.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1886   -4.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0452   -1.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7597   -5.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1886   -5.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348    4.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0222   -4.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   -4.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0222   -6.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   -5.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9261   -6.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6736   -4.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5618   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5618   -6.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
 27  4  1  1  0  0  0
 28  5  1  1  0  0  0
  6 31  1  0  0  0  0
 35  8  1  6  0  0  0
 36  9  1  1  0  0  0
 10 42  1  0  0  0  0
 38 11  1  6  0  0  0
 16 50  2  0  0  0  0
 17 51  2  0  0  0  0
 29 18  1  6  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 33  2  0  0  0  0
 19 34  1  0  0  0  0
 20 37  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  2  0  0  0  0
 21 32  2  0  0  0  0
 21 45  1  0  0  0  0
 22 39  1  0  0  0  0
 22 45  2  0  0  0  0
 23 41  1  0  0  0  0
 23 51  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  2  0  0  0  0
 25 39  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 32 34  1  0  0  0  0
 34 39  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 46  1  0  0  0  0
 41 44  1  0  0  0  0
 43 48  1  0  0  0  0
 44 50  1  0  0  0  0
 46 47  2  0  0  0  0
 47 49  1  0  0  0  0
 47 52  1  0  0  0  0
 48 49  2  0  0  0  0
 49 53  1  0  0  0  0
M  CHG  1  20   1
M  END
>  <PUBCHEM_COMPOUND_CID>
444188

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1440

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
21

>  <PUBCHEM_CACTVS_HBOND_DONOR>
10

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7/AMAAAAAAAAAAAAAAAAAAWJAAAA8WLEAAAAAAFix/gAAHgAQCCAADBzhnwY38L/MFxCoQydzdICCgC03EqAB2CG4dNiLeOrA2fGeZIhvhSLbyGfwsIIOiAAAQAAQACAQAACAACAAQAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)-2,3,4-trihydroxy-pentoxy]-hydroxy-phosphoryl] hydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4R,5R)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl [[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)-2,3,4-trihydroxypentoxy]-hydroxyphosphoryl] hydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)-2,3,4-trihydroxypentoxy]-hydroxyphosphoryl] hydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R)-5-(6-azanylpurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)-2,3,4-trihydroxy-pentoxy]-hydroxy-phosphoryl] hydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [[(2R,3S,4S)-5-(2,4-diketo-7,8-dimethyl-1H-benzo[g]pteridin-10-ium-10-yl)-2,3,4-trihydroxy-pentoxy]-hydroxy-phosphoryl] hydrogen phosphate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H5,28,29,30,34,42,43,44,45,46,47)/p+1/t14-,15+,16+,19-,20+,21+,26+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
IMGVNJNCCGXBHD-UYBVJOGSSA-O

>  <PUBCHEM_XLOGP3_AA>
-5

>  <PUBCHEM_EXACT_MASS>
786.164959

>  <PUBCHEM_MOLECULAR_FORMULA>
C27H34N9O15P2+

>  <PUBCHEM_MOLECULAR_WEIGHT>
786.557682

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1C)[N+](=C3C(=N2)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1C)[N+](=C3C(=N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
357

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
786.164959

>  <PUBCHEM_TOTAL_CHARGE>
1

>  <PUBCHEM_HEAVY_ATOM_COUNT>
53

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
27

>  <PUBCHEM_BONDANNOTATIONS>
38  11  6
29  18  6
18  32  8
18  33  8
19  33  8
19  34  8
20  40  8
20  41  8
21  32  8
21  45  8
22  39  8
22  45  8
23  41  8
23  51  8
24  43  8
24  44  8
26  50  8
26  51  8
30  31  6
32  34  8
34  39  8
27  4  5
40  43  8
40  46  8
41  44  8
43  48  8
44  50  8
46  47  8
47  49  8
48  49  8
28  5  5
35  8  6
36  9  5

$$$$
444212
  Marvin  02260917012D          

 12 11  0  0  0  0            999 V2000
    2.8075   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
444212

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
251

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADACAgAAACAAAAgCIAiDSCAAAAAAgAAAACAEAAEgABBAAAQAAUAAEQAAIEYJDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-prop-1-ene-1,2,3-tricarboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-1-propene-1,2,3-tricarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
(E)-prop-1-ene-1,2,3-tricarboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-prop-1-ene-1,2,3-tricarboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-prop-1-ene-1,2,3-tricarboxylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+

>  <PUBCHEM_NIST_INCHIKEY>
GTZCVFVGUGFEME-HNQUOIGGSA-N

>  <PUBCHEM_XLOGP3_AA>
-1

>  <PUBCHEM_EXACT_MASS>
174.016438

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H6O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
174.10824

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(=CC(=O)O)C(=O)O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(/C(=C\C(=O)O)/C(=O)O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
112

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
174.016438

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
444266
  Marvin  02260917012D          

  8  7  0  0  0  0            999 V2000
    2.0930   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
444266

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
119

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAAACAAAAgCIACDSCAAAAAAAAAAICAAAAEAABAAAAAAAEAAAAAAAEYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
maleic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
maleic acid

>  <PUBCHEM_IUPAC_NAME>
(Z)-but-2-enedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-but-2-enedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
maleic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-

>  <PUBCHEM_NIST_INCHIKEY>
VZCYOOQTPOCHFL-UPHRSURJSA-N

>  <PUBCHEM_XLOGP3>
-0.3

>  <PUBCHEM_EXACT_MASS>
116.010959

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H4O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
116.07216

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(=CC(=O)O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(=C\C(=O)O)\C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
74.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
116.010959

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
444305
  Marvin  02260917012D          

 10  9  0  0  1  0            999 V2000
    3.5220   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  8  2  1  1  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
444305

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
134

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBQAAAAAQAAFIAABAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R)-2,3-dihydroxybutanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R)-2,3-dihydroxybutanedioic acid

>  <PUBCHEM_IUPAC_NAME>
(2R,3R)-2,3-dihydroxybutanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R)-2,3-dihydroxybutanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R)-2,3-dihydroxysuccinic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
FEWJPZIEWOKRBE-JCYAYHJZSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.9

>  <PUBCHEM_EXACT_MASS>
150.016438

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H6O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
150.08684

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)O)(C(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
[C@@H]([C@H](C(=O)O)O)(C(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
115

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
150.016438

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
7  1  5
8  2  5

$$$$
444539
  Marvin  02260917012D          

 11 11  0  0  0  0            999 V2000
    3.7934    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
444539

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
155

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACAmAAwCIAAAgCIAiDSCAACAAAgAAAIiAAAAMgIJCKAERCAMAAggAAImYcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-phenylprop-2-enoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-phenyl-2-propenoic acid

>  <PUBCHEM_IUPAC_NAME>
(E)-3-phenylprop-2-enoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-phenylprop-2-enoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-phenylacrylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+

>  <PUBCHEM_NIST_INCHIKEY>
WBYWAXJHAXSJNI-VOTSOKGWSA-N

>  <PUBCHEM_XLOGP3>
2.1

>  <PUBCHEM_EXACT_MASS>
148.05243

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H8O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
148.15862

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C=CC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)/C=C/C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
148.05243

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  5  8
4  7  8
5  8  8
7  9  8
8  9  8

$$$$
444679
  Marvin  02260917012D          

 29 32  0  0  1  0            999 V2000
    2.0920   -3.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414   -0.5011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5414   -1.3261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3220   -0.2497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1125   -1.3261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8269   -0.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269   -1.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220   -1.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617   -1.7443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8036   -0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5784    0.5344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3550   -2.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681   -0.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -3.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -1.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -2.6096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0274    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6420    1.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4493    1.6589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7055    2.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0002    1.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5128    2.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1546    3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4 10  1  1  0  0  0
  4 13  1  0  0  0  0
  5  7  1  1  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  7 16  2  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  1  0  0  0
 13 22  1  6  0  0  0
 13 23  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  1  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
444679

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
712

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGCIAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAICAAAAAgIEAIAAQAAQAAEwAAIgAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_NAME>
(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
DNVPQKQSNYMLRS-APGDWVJJSA-N

>  <PUBCHEM_XLOGP3_AA>
7.4

>  <PUBCHEM_EXACT_MASS>
396.339216

>  <PUBCHEM_MOLECULAR_FORMULA>
C28H44O

>  <PUBCHEM_MOLECULAR_WEIGHT>
396.64836

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.339216

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
29

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
21  1  5
13  22  6
2  12  5
25  27  5
3  30  6
4  31  6
5  32  6
9  17  5

$$$$
444718
  Marvin  02260917012D          

 12 12  0  0  1  0            999 V2000
    3.7934    0.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.5692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3644   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
444718

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
150

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIwCIAAAgCIAiDSCAICAAAgAAAIiAFAAIgJMDKAERCAYAAkwAEJiAeIyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-hydroxy-3-phenyl-propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-hydroxy-3-phenylpropanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-hydroxy-3-phenylpropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-hydroxy-3-phenyl-propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-hydroxy-3-phenyl-propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
VOXXWSYKYCBWHO-QMMMGPOBSA-N

>  <PUBCHEM_XLOGP3_AA>
1.1

>  <PUBCHEM_EXACT_MASS>
166.062994

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H10O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
166.1739

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC(C(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C[C@@H](C(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.062994

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  1  5
10  12  8
11  12  8
6  7  8
6  8  8
7  10  8
8  11  8

$$$$
444795
  Marvin  02260917012D          

 22 22  0  0  0  0            999 V2000
    6.7620    3.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    3.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    3.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
444795

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
567

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAiAAAAAAAAAAAAAAAAGgAACAAADgCAgAACCAAAAgCIAiDSCAAAAAAgAAAICAAAAEgIBAIAAQAAEAAAgAAIkQMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid

>  <PUBCHEM_IUPAC_NAME>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+

>  <PUBCHEM_NIST_INCHIKEY>
SHGAZHPCJJPHSC-YCNIQYBTSA-N

>  <PUBCHEM_XLOGP3>
6.3

>  <PUBCHEM_EXACT_MASS>
300.20893

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H28O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
300.43512

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.20893

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
444899
  Marvin  02260917012D          

 22 21  0  0  0  0            999 V2000
    4.5080    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
444899

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
362

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid

>  <PUBCHEM_IUPAC_NAME>
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-

>  <PUBCHEM_NIST_INCHIKEY>
YZXBAPSDXZZRGB-DOFZRALJSA-N

>  <PUBCHEM_XLOGP3_AA>
6.3

>  <PUBCHEM_EXACT_MASS>
304.24023

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H32O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
304.46688

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCC=CCC=CCCCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.24023

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
444972
  Marvin  02260917012D          

  8  7  0  0  0  0            999 V2000
    2.0930   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
444972

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
119

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAAACAAAAgCIACDSCAAAAAAAAAAICAAAAEAABAAAAAAAEAAAAAAAEYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
fumaric acid

>  <PUBCHEM_IUPAC_CAS_NAME>
fumaric acid

>  <PUBCHEM_IUPAC_NAME>
(E)-but-2-enedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-but-2-enedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
fumaric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+

>  <PUBCHEM_NIST_INCHIKEY>
VZCYOOQTPOCHFL-OWOJBTEDSA-N

>  <PUBCHEM_XLOGP3>
-0.3

>  <PUBCHEM_EXACT_MASS>
116.010959

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H4O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
116.07216

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(=CC(=O)O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(=C/C(=O)O)\C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
74.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
116.010959

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
445070
  Marvin  02260917012D          

 16 15  0  0  0  0            999 V2000
    2.0930   -0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
 10 11  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
445070

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
265

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADACggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAEAAAgAAIEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2E,6E)-3,7,11-trimethyl-1-dodeca-2,6,10-trienol

>  <PUBCHEM_IUPAC_NAME>
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+

>  <PUBCHEM_NIST_INCHIKEY>
CRDAMVZIKSXKFV-YFVJMOTDSA-N

>  <PUBCHEM_XLOGP3_AA>
4.8

>  <PUBCHEM_EXACT_MASS>
222.198365

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

>  <PUBCHEM_MOLECULAR_WEIGHT>
222.36634

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CCCC(=CCO)C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C/CC/C(=C/CO)/C)/C)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.198365

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
445154
  Marvin  02260917012D          

 17 18  0  0  0  0            999 V2000
    4.5080   -2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
445154

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
246

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAwBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJyKCERKAcAAlwBUImAeA4BQOIAABCAAAAABAAAIQAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
5-[(E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol

>  <PUBCHEM_IUPAC_NAME>
5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(E)-2-(4-hydroxyphenyl)vinyl]resorcinol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+

>  <PUBCHEM_NIST_INCHIKEY>
LUKBXSAWLPMMSZ-OWOJBTEDSA-N

>  <PUBCHEM_XLOGP3_AA>
3.1

>  <PUBCHEM_EXACT_MASS>
228.078644

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H12O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
228.24328

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
60.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.078644

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
20

>  <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  14  8
12  15  8
13  16  8
15  17  8
16  17  8
4  8  8
4  9  8
5  12  8
5  13  8
8  11  8
9  10  8

$$$$
445638
  Marvin  02260917012D          

 18 17  0  0  0  0            999 V2000
    2.0930   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
445638

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
209

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-hexadec-9-enoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-9-hexadecenoic acid

>  <PUBCHEM_IUPAC_NAME>
(Z)-hexadec-9-enoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-hexadec-9-enoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
palmitoleic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-

>  <PUBCHEM_NIST_INCHIKEY>
SECPZKHBENQXJG-FPLPWBNLSA-N

>  <PUBCHEM_XLOGP3>
6.4

>  <PUBCHEM_EXACT_MASS>
254.22458

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H30O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
254.4082

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC=CCCCCCCCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC/C=C\CCCCCCCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.22458

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
445639
  Marvin  02260917012D          

 20 19  0  0  0  0            999 V2000
    2.0930   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
445639

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
234

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-octadec-9-enoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-9-octadecenoic acid

>  <PUBCHEM_IUPAC_NAME>
(Z)-octadec-9-enoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-octadec-9-enoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
oleic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-

>  <PUBCHEM_NIST_INCHIKEY>
ZQPPMHVWECSIRJ-KTKRTIGZSA-N

>  <PUBCHEM_XLOGP3>
6.5

>  <PUBCHEM_EXACT_MASS>
282.25588

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H34O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
282.46136

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.25588

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
445858
  Marvin  02260917012D          

 14 14  0  0  0  0            999 V2000
    2.3645   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
445858

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
224

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGiMgNJiKGMRqAcCMkwBELuYeAwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoic acid

>  <PUBCHEM_IUPAC_NAME>
(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(4-hydroxy-3-methoxy-phenyl)acrylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+

>  <PUBCHEM_NIST_INCHIKEY>
KSEBMYQBYZTDHS-HWKANZROSA-N

>  <PUBCHEM_XLOGP3>
1.5

>  <PUBCHEM_EXACT_MASS>
194.057909

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H10O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
194.184

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C=CC(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)/C=C/C(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
66.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.057909

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
5  7  8
5  8  8
6  7  8
6  9  8
8  10  8
9  10  8

$$$$
445929
  Marvin  02260917012D          

 13 13  0  0  1  0            999 V2000
    3.5220    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  8  2  1  6  0  0  0
  9  3  1  6  0  0  0
 10  4  1  1  0  0  0
 12  5  1  1  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  6  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
445929

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
205

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAIAACQCAIAAAAAAAAAAAFAAAAREBYAAAQCQAAFIAAHAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxy-2-tetrahydropyrancarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
AEMOLEFTQBMNLQ-BKBMJHBISA-N

>  <PUBCHEM_XLOGP3_AA>
-2.3

>  <PUBCHEM_EXACT_MASS>
194.042653

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H10O7

>  <PUBCHEM_MOLECULAR_WEIGHT>
194.1394

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1(C(C(OC(C1O)O)C(=O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O)C(=O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
128

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.042653

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
11  13  6
8  2  6
9  3  6
10  4  5
12  5  5

$$$$
446188
  Marvin  02260917012D          

 21 24  0  0  1  0            999 V2000
    7.5784    1.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -1.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414   -0.1176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8269   -0.5301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5414    0.7075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1125   -0.1176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3617   -0.5357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125    0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220    0.9589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3220   -0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -1.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8036    0.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -1.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    1.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -1.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  1  0  0  0
  4  6  1  0  0  0  0
  4 12  1  6  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6  9  1  1  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 16 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
446188

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
470

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGDIAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAEgAAIEAOAwPAPgAAAAAAAAACAAAQAACAAAIAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

>  <PUBCHEM_IUPAC_NAME>
(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,13-17,20-21H,3-10H2,1-2H3/t13?,14-,15-,16-,17-,18-,19-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
BTTWKVFKBPAFDK-SSCHMFMQSA-N

>  <PUBCHEM_XLOGP3>
3.4

>  <PUBCHEM_EXACT_MASS>
290.22458

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H30O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
290.4403

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2O)CCC4=CC(CCC34C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(CC[C@]34C)O

>  <PUBCHEM_CACTVS_TPSA>
40.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.22458

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  1  5
21  2  3
3  22  6
4  23  5
5  17  5
6  24  6
7  18  5

$$$$
448388
  Marvin  02260917012D          

 12 12  0  0  1  0            999 V2000
    3.5220    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  7  2  1  1  0  0  0
  8  3  1  1  0  0  0
 10  4  1  1  0  0  0
 11  5  1  6  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  6  0  0  0
 10 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
448388

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
151

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAACQAAFAAAHAAHAYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_NAME>
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4R,5S,6R)-6-methyloltetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
WQZGKKKJIJFFOK-QZABAPFNSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.6

>  <PUBCHEM_EXACT_MASS>
180.063388

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.15588

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
110

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.063388

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
7  2  5
8  3  5
10  4  5
11  5  6
9  12  6

$$$$
449093
  Marvin  02260917012D          

 16 17  0  0  0  0            999 V2000
    1.6500    2.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -1.4482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -2.7759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.9371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701   -2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  2  0  0  0  0
  4 16  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  2  0  0  0  0
  6 11  1  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
449093

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
258

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgB+AAAHgAQCAAADAjhlwYH8L7JkgCgAyZjZACAgC2REKABWaAoVBCAXABASUAUVAgIEALAECAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-methyl-4-(7H-purin-6-ylamino)-2-buten-1-ol

>  <PUBCHEM_IUPAC_NAME>
(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+

>  <PUBCHEM_NIST_INCHIKEY>
UZKQTCBAMSWPJD-FARCUNLSSA-N

>  <PUBCHEM_XLOGP3_AA>
0.7

>  <PUBCHEM_EXACT_MASS>
219.11201

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H13N5O

>  <PUBCHEM_MOLECULAR_WEIGHT>
219.24312

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCNC1=NC=NC2=C1NC=N2)CO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C\CNC1=NC=NC2=C1NC=N2)/CO

>  <PUBCHEM_CACTVS_TPSA>
86.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
219.11201

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
8

>  <PUBCHEM_BONDANNOTATIONS>
3  14  8
3  7  8
4  16  8
4  9  8
5  11  8
5  14  8
6  11  8
6  16  8
7  11  8
7  9  8

$$$$
468706
  Marvin  02260917012D          

 22 21  0  0  1  0            999 V2000
   13.0818    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3659    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  6  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  6  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
468706

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
273

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(7R,11R)-3,7,11,15-tetramethylhexadecanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(7R,11R)-3,7,11,15-tetramethylhexadecanoic acid

>  <PUBCHEM_IUPAC_NAME>
(7R,11R)-3,7,11,15-tetramethylhexadecanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(7R,11R)-3,7,11,15-tetramethylhexadecanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7R,11R)-3,7,11,15-tetramethylpalmitic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/t17-,18-,19?/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
RLCKHJSFHOZMDR-PWCSWUJKSA-N

>  <PUBCHEM_XLOGP3_AA>
8.3

>  <PUBCHEM_EXACT_MASS>
312.302831

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H40O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
312.5304

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)CC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.302831

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
14  19  3
3  13  6
4  16  6

$$$$
493593
  Marvin  02260917012D          

 23 23  0  0  1  0            999 V2000
    3.5220   -0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    3.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.9347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -1.5222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -1.5222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -0.6971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.6971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.9529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0930   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.9529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655    1.7779    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 15  2  1  1  0  0  0
  2 17  1  0  0  0  0
 12  3  1  1  0  0  0
 13  4  1  6  0  0  0
 14  5  1  1  0  0  0
 18  6  1  1  0  0  0
 20  7  1  6  0  0  0
  8 19  1  0  0  0  0
 21  9  1  1  0  0  0
 10 22  1  0  0  0  0
 11 23  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 19  1  1  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
493593

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
367

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
8

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAIAAgQgAIAAAAAAAAAAAFAAAAREBYAAAAiQAAFIAAHAAHKbAxAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexanal

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,5R)-2,3,5,6-tetrahydroxy-4-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]hexanal

>  <PUBCHEM_IUPAC_NAME>
(2R,3R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hexanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hexanal

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11?,12-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
DKXNBNKWCZZMJT-HWCAIPQBSA-N

>  <PUBCHEM_XLOGP3_AA>
-5

>  <PUBCHEM_EXACT_MASS>
342.116212

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O11

>  <PUBCHEM_MOLECULAR_WEIGHT>
342.29648

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C=O)O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
197

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.116212

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
6

>  <PUBCHEM_BONDANNOTATIONS>
16  19  5
17  29  3
15  2  5
12  3  5
13  4  6
14  5  5
18  6  5
20  7  6
21  9  5

$$$$
523334
  Marvin  02260917012D          

 17 17  0  0  1  0            999 V2000
    4.2812   -1.7769    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.4348    1.7459    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.9456   -1.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    0.9140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194    1.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952    0.6840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305   -0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756    0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2556   -0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    0.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5105    0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6168   -2.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275   -2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0349   -1.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897    2.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798    0.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
523334

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
280

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAwAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGhAAAEAACBSggAJCCAAABAEIAACQCAAAAAAAAAAAAAEAAAABABYAAAACAAAFIAACAACKJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-trimethylsilyloxy-5-(trimethylsilyloxymethyl)tetrahydrofuran-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
4-trimethylsilyloxy-5-(trimethylsilyloxymethyl)-2-tetrahydrofuranone

>  <PUBCHEM_IUPAC_NAME>
4-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-trimethylsilyloxy-5-(trimethylsilyloxymethyl)tetrahydrofuran-2-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C11H24O4Si2/c1-16(2,3)13-8-10-9(7-11(12)14-10)15-17(4,5)6/h9-10H,7-8H2,1-6H3

>  <PUBCHEM_NIST_INCHIKEY>
IKMKBKLESWIEFA-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
276.121312

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H24O4Si2

>  <PUBCHEM_MOLECULAR_WEIGHT>
276.47686

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C[Si](C)(C)OCC1C(CC(=O)O1)O[Si](C)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[Si](C)(C)OCC1C(CC(=O)O1)O[Si](C)(C)C

>  <PUBCHEM_CACTVS_TPSA>
44.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.121312

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
7  3  3
8  10  3

$$$$
537036
  Marvin  02260917012D          

 30 33  0  0  1  0            999 V2000
    4.3487   -2.9010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1025   -3.3308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -2.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414   -0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269   -1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617   -1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220    0.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269    0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -2.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220   -1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -2.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8036   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -0.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -2.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5784    1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681   -0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -1.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856    1.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0274    1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6420    2.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4493    2.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    2.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5128    3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1546    3.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
537036

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
619

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAAD1SggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAAAQAAFAAABAAHA4PQPgAAAAAAAAADAAAYQADCAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
17-(1,5-dimethylhexyl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
17-(1,5-dimethylhexyl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol

>  <PUBCHEM_IUPAC_NAME>
10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-(1,5-dimethylhexyl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3

>  <PUBCHEM_NIST_INCHIKEY>
YMMFNKXZULYSOQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
7

>  <PUBCHEM_EXACT_MASS>
420.360345

>  <PUBCHEM_MOLECULAR_FORMULA>
C27H48O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
420.66822

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)C

>  <PUBCHEM_CACTVS_TPSA>
60.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.360345

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
30

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
10

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  1  3
15  43  3
20  53  3
23  59  3
4  31  3
5  32  3
6  19  3
7  33  3
8  21  3
9  34  3

$$$$
552632
  Marvin  02260917012D          

 15 15  0  0  1  0            999 V2000
    4.9509    0.7466    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
552632

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
201

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOABAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgQACAAACBSkwAKCAAAABggAAAAAAAAAAAAAABAAAAAAAAABEAIgAAACQAAFAAAjAAHAYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(hydroxymethyl)-6-isopropylsulfanyl-tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(hydroxymethyl)-6-(isopropylthio)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_NAME>
2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(hydroxymethyl)-6-propan-2-ylsulfanyl-oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(isopropylthio)-6-methylol-tetrahydropyran-3,4,5-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
BPHPUYQFMNQIOC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.5

>  <PUBCHEM_EXACT_MASS>
238.087494

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H18O5S

>  <PUBCHEM_MOLECULAR_WEIGHT>
238.30122

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)SC1C(C(C(C(O1)CO)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)SC1C(C(C(C(O1)CO)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
90.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.087494

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
11  1  3
10  12  3
7  3  3
8  4  3
9  5  3

$$$$
559314
  Marvin  02260917012D          

  9  9  0  0  1  0            999 V2000
    2.8628   -1.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365    1.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950    0.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602    0.8346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477   -0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0927    0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1727   -0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277    0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081    0.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
559314

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
125

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYACALAAgAIAACQCAAAAAAAAAAAAIGIAAACEBYAgCAEQAAHMACQAACYEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxypyrrolidine-2-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-2-pyrrolidinecarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
3-hydroxypyrrolidine-2-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-hydroxypyrrolidine-2-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxyproline

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)

>  <PUBCHEM_NIST_INCHIKEY>
BJBUEDPLEOHJGE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-3.2

>  <PUBCHEM_EXACT_MASS>
131.058243

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H9NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
131.12986

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CNC(C1O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CNC(C1O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
69.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
131.058243

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
5  10  3
6  11  3

$$$$
637517
  Marvin  02260917012D          

 20 19  0  0  0  0            999 V2000
    2.0930    0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2393   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9538    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
637517

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
234

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-octadec-9-enoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-9-octadecenoic acid

>  <PUBCHEM_IUPAC_NAME>
(E)-octadec-9-enoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-octadec-9-enoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
elaidic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+

>  <PUBCHEM_NIST_INCHIKEY>
ZQPPMHVWECSIRJ-MDZDMXLPSA-N

>  <PUBCHEM_XLOGP3>
6.5

>  <PUBCHEM_EXACT_MASS>
282.25588

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H34O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
282.46136

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C/CCCCCCCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.25588

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
637520
  Marvin  02260917012D          

 12 12  0  0  0  0            999 V2000
    3.7934    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
637520

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
167

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACAmAIyCIAABACIAiDSCAACAAAgAAAIiAAAAMgIJCKAMRCAMAAggAAIqYcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (E)-3-phenylprop-2-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-phenyl-2-propenoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME>
methyl (E)-3-phenylprop-2-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (E)-3-phenylprop-2-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-phenylacrylic acid methyl ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+

>  <PUBCHEM_NIST_INCHIKEY>
CCRCUPLGCSFEDV-BQYQJAHWSA-N

>  <PUBCHEM_XLOGP3>
2.6

>  <PUBCHEM_EXACT_MASS>
162.06808

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H10O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
162.1852

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C=CC1=CC=CC=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)/C=C/C1=CC=CC=C1

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
162.06808

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  5  8
4  7  8
5  8  8
7  9  8
8  9  8

$$$$
637540
  Marvin  02260917012D          

 12 12  0  0  0  0            999 V2000
    2.0930   -0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
637540

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
186

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwDoAAAgCIAiDSCAACAAAgIAAIiAAGCMgIJiKCERKAcAAkwBEImYeAwCAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(2-hydroxyphenyl)prop-2-enoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(2-hydroxyphenyl)-2-propenoic acid

>  <PUBCHEM_IUPAC_NAME>
(E)-3-(2-hydroxyphenyl)prop-2-enoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(2-hydroxyphenyl)prop-2-enoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(2-hydroxyphenyl)acrylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+

>  <PUBCHEM_NIST_INCHIKEY>
PMOWTIHVNWZYFI-AATRIKPKSA-N

>  <PUBCHEM_XLOGP3>
1.5

>  <PUBCHEM_EXACT_MASS>
164.047344

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H8O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
164.15802

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C=CC(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)/C=C/C(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
164.047344

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
4

>  <PUBCHEM_BONDANNOTATIONS>
4  5  8
4  6  8
5  7  8
6  9  8
7  10  8
9  10  8

$$$$
637541
  Marvin  02260917012D          

 12 12  0  0  0  0            999 V2000
    1.6500   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
637541

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
186

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwDoAAAgCIAiDSCAACAAAgIAAIiAAGCMgIJiKCERKAcAAkwBEImYeAwBAOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(3-hydroxyphenyl)prop-2-enoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(3-hydroxyphenyl)-2-propenoic acid

>  <PUBCHEM_IUPAC_NAME>
(E)-3-(3-hydroxyphenyl)prop-2-enoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(3-hydroxyphenyl)prop-2-enoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(3-hydroxyphenyl)acrylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+

>  <PUBCHEM_NIST_INCHIKEY>
KKSDGJDHHZEWEP-SNAWJCMRSA-N

>  <PUBCHEM_XLOGP3>
1.8

>  <PUBCHEM_EXACT_MASS>
164.047344

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H8O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
164.15802

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)O)C=CC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)O)/C=C/C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
164.047344

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
4  5  8
4  6  8
5  7  8
6  8  8
7  10  8
8  10  8

$$$$
637542
  Marvin  02260917012D          

 12 12  0  0  0  0            999 V2000
    2.3644   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
637542

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
178

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwDoAAAgCIAiDSCAACAAAgIAAIiAAGCMgIJiKCERKAcAAkwBEImYeAwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(4-hydroxyphenyl)prop-2-enoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(4-hydroxyphenyl)-2-propenoic acid

>  <PUBCHEM_IUPAC_NAME>
(E)-3-(4-hydroxyphenyl)prop-2-enoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(4-hydroxyphenyl)prop-2-enoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(4-hydroxyphenyl)acrylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+

>  <PUBCHEM_NIST_INCHIKEY>
NGSWKAQJJWESNS-ZZXKWVIFSA-N

>  <PUBCHEM_XLOGP3>
1.5

>  <PUBCHEM_EXACT_MASS>
164.047344

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H8O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
164.15802

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C=CC(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1/C=C/C(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
164.047344

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
4  5  8
4  6  8
5  7  8
6  8  8
7  9  8
8  9  8

$$$$
637566
  Marvin  02260917012D          

 11 10  0  0  0  0            999 V2000
    7.3659    0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
637566

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
150

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADACggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAEAAAgAAIEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E)-3,7-dimethylocta-2,6-dien-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2E)-3,7-dimethyl-1-octa-2,6-dienol

>  <PUBCHEM_IUPAC_NAME>
(2E)-3,7-dimethylocta-2,6-dien-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E)-3,7-dimethylocta-2,6-dien-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E)-3,7-dimethylocta-2,6-dien-1-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+

>  <PUBCHEM_NIST_INCHIKEY>
GLZPCOQZEFWAFX-JXMROGBWSA-N

>  <PUBCHEM_XLOGP3_AA>
2.9

>  <PUBCHEM_EXACT_MASS>
154.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.24932

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CCO)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C/CO)/C)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.135765

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
637775
  Marvin  02260917012D          

 16 16  0  0  0  0            999 V2000
    5.2224   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
637775

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
249

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGiMgNJyKGMRqAcCMlwBULuYeA4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid

>  <PUBCHEM_IUPAC_NAME>
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)acrylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+

>  <PUBCHEM_NIST_INCHIKEY>
PCMORTLOPMLEFB-ONEGZZNKSA-N

>  <PUBCHEM_XLOGP3_AA>
1.5

>  <PUBCHEM_EXACT_MASS>
224.068473

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H12O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
224.20998

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1O)OC)C=CC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
76

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
224.068473

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
6  10  8
6  11  8
7  10  8
7  9  8
8  11  8
8  9  8

$$$$
638011
  Marvin  02260917012D          

 11 10  0  0  0  0            999 V2000
    1.6500   -0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
638011

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
171

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADACggAICAAAAAACIAihSgAAAAAAgAAAACAAAAEgAAAIAAQAAAAAAgAAIAQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E)-3,7-dimethylocta-2,6-dienal

>  <PUBCHEM_IUPAC_CAS_NAME>
(2E)-3,7-dimethylocta-2,6-dienal

>  <PUBCHEM_IUPAC_NAME>
(2E)-3,7-dimethylocta-2,6-dienal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E)-3,7-dimethylocta-2,6-dienal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E)-3,7-dimethylocta-2,6-dienal

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+

>  <PUBCHEM_NIST_INCHIKEY>
WTEVQBCEXWBHNA-JXMROGBWSA-N

>  <PUBCHEM_XLOGP3_AA>
3

>  <PUBCHEM_EXACT_MASS>
152.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.23344

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CC=O)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C/C=O)/C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.120115

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
638014
  Marvin  02260917012D          

 14 14  0  0  0  0            999 V2000
    3.1895    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
638014

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
292

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAiAAAAAAAAAAAAAAAAGgAAAAAADgSAgAACAAAAAACIAqBSAAAAAAAgAAAICAAAAEgIAAIAAAAAAAAAgAAIgYMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-4-(2,6,6-trimethyl-1-cyclohexenyl)-3-buten-2-one

>  <PUBCHEM_IUPAC_NAME>
(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+

>  <PUBCHEM_NIST_INCHIKEY>
PSQYTAPXSHCGMF-BQYQJAHWSA-N

>  <PUBCHEM_XLOGP3_AA>
2.9

>  <PUBCHEM_EXACT_MASS>
192.151415

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H20O

>  <PUBCHEM_MOLECULAR_WEIGHT>
192.2973

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(CCC1)(C)C)C=CC(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(CCC1)(C)C)/C=C/C(=O)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
192.151415

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

$$$$
638024
  Marvin  02260917012D          

 21 23  0  0  0  0            999 V2000
    3.7935    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5756    0.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5756   -1.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
638024

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
412

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAEgBAAAAHgAAAAAADATBmAcwDoMABACIAiFSEACCCAAgIAAIiAAOiMgdJiKEsRqkMCIkxhGOqYeQwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-(1-piperidyl)penta-2,4-dien-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-(1-piperidyl)-1-penta-2,4-dienone

>  <PUBCHEM_IUPAC_NAME>
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-yl-penta-2,4-dien-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidino-penta-2,4-dien-1-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+

>  <PUBCHEM_NIST_INCHIKEY>
MXXWOMGUGJBKIW-YPCIICBESA-N

>  <PUBCHEM_XLOGP3>
3.5

>  <PUBCHEM_EXACT_MASS>
285.136493

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H19NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
285.33766

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3

>  <PUBCHEM_CACTVS_TPSA>
38.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
285.136493

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
13  15  8
13  16  8
14  16  8
14  19  8
15  20  8
19  20  8

$$$$
641605
  Marvin  02260917012D          

 23 23  0  0  1  0            999 V2000
    5.2224    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.9347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9370    2.3472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5080    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  1 16  1  0  0  0  0
 11  2  1  1  0  0  0
  3 12  1  0  0  0  0
  4 18  1  0  0  0  0
  4 23  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  2  0  0  0  0
  7 14  2  0  0  0  0
  8 21  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
641605

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
473

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwPAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyDoAABgCIAiDSCAICCAAgIAAIiAFGiMgNNjaGMR6CcCMl4BELuYfDwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S)-2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxy-butanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S)-2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxoallyloxy]butanedioic acid

>  <PUBCHEM_IUPAC_NAME>
(2S,3S)-2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S)-2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxy-butanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S)-2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxy-phenyl)acryloyl]oxy-succinic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C14H14O9/c1-22-9-6-7(2-4-8(9)15)3-5-10(16)23-12(14(20)21)11(17)13(18)19/h2-6,11-12,15,17H,1H3,(H,18,19)(H,20,21)/b5-3+/t11-,12-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
XIWXUSFCUBAMFH-SCBUBVSKSA-N

>  <PUBCHEM_XLOGP3_AA>
0.4

>  <PUBCHEM_EXACT_MASS>
326.063782

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H14O9

>  <PUBCHEM_MOLECULAR_WEIGHT>
326.25556

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C=CC(=O)OC(C(C(=O)O)O)C(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]([C@@H](C(=O)O)O)C(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
151

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.063782

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
10  1  6
13  15  8
13  19  8
15  18  8
18  21  8
19  22  8
11  2  5
21  22  8

$$$$
642609
  Marvin  02260917012D          

 22 22  0  0  1  0            999 V2000
    4.9509    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -3.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.9347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655    2.3472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  1 15  1  0  0  0  0
 11  2  1  1  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 20  1  0  0  0  0
  8 15  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
642609

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
458

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwPAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIwDoAABgCIAiDSCAICAAAgIAAIiAFGiMgJNjaCMRaCcAEl4BELuYfDwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxy-butanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S)-2-[(E)-3-(3,4-dihydroxyphenyl)-1-oxoallyloxy]-3-hydroxybutanedioic acid

>  <PUBCHEM_IUPAC_NAME>
(2S,3S)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxybutanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxy-butanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S)-2-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-3-hydroxy-succinic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
SWGKAHCIOQPKFW-LOMYTOQZSA-N

>  <PUBCHEM_XLOGP3_AA>
0.1

>  <PUBCHEM_EXACT_MASS>
312.048132

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H12O9

>  <PUBCHEM_MOLECULAR_WEIGHT>
312.22898

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C=CC(=O)OC(C(C(=O)O)O)C(=O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1/C=C/C(=O)O[C@@H]([C@@H](C(=O)O)O)C(=O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
162

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.048132

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
10

>  <PUBCHEM_BONDANNOTATIONS>
10  1  6
14  17  8
14  19  8
17  20  8
19  22  8
11  2  5
20  21  8
21  22  8

$$$$
643217
  Marvin  02260917012D          

 10 10  0  0  1  0            999 V2000
    1.6500    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.4909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3644   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  6  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
643217

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
89.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADBThmAYwAIBAAgCAAiBCAAACAAAgAAAIiIAACIgKNiKAkRGAcAAk0AEImAeQwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S)-2-amino-1-phenyl-ethanol

>  <PUBCHEM_IUPAC_CAS_NAME>
(1S)-2-amino-1-phenylethanol

>  <PUBCHEM_IUPAC_NAME>
(1S)-2-amino-1-phenylethanol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S)-2-azanyl-1-phenyl-ethanol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S)-2-amino-1-phenyl-ethanol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/t8-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
ULSIYEODSMZIPX-MRVPVSSYSA-N

>  <PUBCHEM_XLOGP3>
0.1

>  <PUBCHEM_EXACT_MASS>
137.084064

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H11NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
137.17904

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(CN)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)[C@@H](CN)O

>  <PUBCHEM_CACTVS_TPSA>
46.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
137.084064

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
3  1  6
4  6  8
4  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$
643798
  Marvin  02260917012D          

  9  8  0  0  0  0            999 V2000
    2.0930   -0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
643798

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
168

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADACAgAACCAAAAgCIAiDSCAAAAAAAAAAACAEAAEAABAAAAQAAUAAAAAAAEYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-2-methylbut-2-enedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-2-methyl-2-butenedioic acid

>  <PUBCHEM_IUPAC_NAME>
(Z)-2-methylbut-2-enedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-2-methylbut-2-enedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
citraconic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-

>  <PUBCHEM_NIST_INCHIKEY>
HNEGQIOMVPPMNR-IHWYPQMZSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.1

>  <PUBCHEM_EXACT_MASS>
130.026609

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H6O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
130.09874

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CC(=O)O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C/C(=O)O)/C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
74.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
130.026609

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
643801
  Marvin  02260917012D          

 19 18  0  0  0  0            999 V2000
    2.3645   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
643801

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
221

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAAAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (Z)-hexadec-9-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-9-hexadecenoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME>
methyl (Z)-hexadec-9-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (Z)-hexadec-9-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-hexadec-9-enoic acid methyl ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h8-9H,3-7,10-16H2,1-2H3/b9-8-

>  <PUBCHEM_NIST_INCHIKEY>
IZFGRAGOVZCUFB-HJWRWDBZSA-N

>  <PUBCHEM_XLOGP3_AA>
6.5

>  <PUBCHEM_EXACT_MASS>
268.24023

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H32O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
268.43478

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC=CCCCCCCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC/C=C\CCCCCCCC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
268.24023

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
643820
  Marvin  02260917012D          

 11 10  0  0  0  0            999 V2000
    6.6515    0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
643820

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
150

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADACggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAEAAAgAAIEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z)-3,7-dimethylocta-2,6-dien-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2Z)-3,7-dimethyl-1-octa-2,6-dienol

>  <PUBCHEM_IUPAC_NAME>
(2Z)-3,7-dimethylocta-2,6-dien-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z)-3,7-dimethylocta-2,6-dien-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z)-3,7-dimethylocta-2,6-dien-1-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-

>  <PUBCHEM_NIST_INCHIKEY>
GLZPCOQZEFWAFX-YFHOEESVSA-N

>  <PUBCHEM_XLOGP3_AA>
2.9

>  <PUBCHEM_EXACT_MASS>
154.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.24932

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CCO)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C\CO)/C)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.135765

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
643975
  Marvin  02260917012D          

 53 58  0  0  1  0            999 V2000
    6.6163    1.2175    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.3307   -0.0200    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1011    3.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0611    3.0588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2621    1.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018    1.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3307    0.8050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0452   -3.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4742   -2.0826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3307   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0288    1.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3307   -2.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038    0.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5057   -0.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1557   -0.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9166   -7.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3865   -4.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585    4.6132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221    5.9340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880    4.2992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4742   -4.5576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    5.4567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    6.7611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4742   -6.2076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9261   -4.5289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6736   -5.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8816    3.1451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4336    2.5319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2941    3.8595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1873    2.8675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9018    2.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1562    4.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3692    5.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    5.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7597   -3.3201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7597   -2.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4742   -3.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0452   -2.0826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3183    5.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7597   -4.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0452   -1.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1886   -4.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348    4.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7597   -5.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0222   -4.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1886   -5.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   -4.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0222   -6.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   -5.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9261   -6.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5618   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5618   -6.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6736   -4.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
 27  4  1  1  0  0  0
 28  5  1  1  0  0  0
  6 31  1  0  0  0  0
 35  8  1  6  0  0  0
 36  9  1  1  0  0  0
 10 41  1  0  0  0  0
 38 12  1  6  0  0  0
 16 50  2  0  0  0  0
 17 53  2  0  0  0  0
 29 18  1  6  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 33  2  0  0  0  0
 19 34  1  0  0  0  0
 20 32  1  0  0  0  0
 20 43  2  0  0  0  0
 21 37  1  0  0  0  0
 21 40  1  0  0  0  0
 21 42  1  0  0  0  0
 22 39  2  0  0  0  0
 22 43  1  0  0  0  0
 23 39  1  0  0  0  0
 24 44  1  0  0  0  0
 24 46  2  0  0  0  0
 25 42  2  0  0  0  0
 25 53  1  0  0  0  0
 26 50  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 32 34  2  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 41  1  0  0  0  0
 40 44  2  0  0  0  0
 40 45  1  0  0  0  0
 42 46  1  0  0  0  0
 44 48  1  0  0  0  0
 45 47  2  0  0  0  0
 46 50  1  0  0  0  0
 47 49  1  0  0  0  0
 47 51  1  0  0  0  0
 48 49  2  0  0  0  0
 49 52  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
643975

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1560

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
22

>  <PUBCHEM_CACTVS_HBOND_DONOR>
9

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7/AMAAAAAAAAAAAAAAAAAAWJAAAA8QIEAAAAAAFiB/AAAHgAQCCAADBzhnwY38L/MFxCoQydzdICCgC0xEqAB2CEodJiLeCrA2dGeZAhvhSLbyCfwsIIOiAAAQAAQACAQAACAACAAQAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentoxy]-hydroxy-phosphoryl] hydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4R,5R)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl [[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-10-benzo[g]pteridinyl)-2,3,4-trihydroxypentoxy]-hydroxyphosphoryl] hydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentoxy]-hydroxyphosphoryl] hydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R)-5-(6-azanylpurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentoxy]-hydroxy-phosphoryl] hydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [[(2R,3S,4S)-5-(2,4-diketo-7,8-dimethyl-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentoxy]-hydroxy-phosphoryl] hydrogen phosphate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
VWWQXMAJTJZDQX-UYBVJOGSSA-N

>  <PUBCHEM_XLOGP3_AA>
-5

>  <PUBCHEM_EXACT_MASS>
785.157134

>  <PUBCHEM_MOLECULAR_FORMULA>
C27H33N9O15P2

>  <PUBCHEM_MOLECULAR_WEIGHT>
785.549742

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
356

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
785.157134

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
53

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
9

>  <PUBCHEM_BONDANNOTATIONS>
38  12  6
29  18  6
18  32  8
18  33  8
19  33  8
19  34  8
20  32  8
20  43  8
21  40  8
21  42  8
22  39  8
22  43  8
24  44  8
24  46  8
25  42  8
25  53  8
26  50  8
26  53  8
30  31  6
32  34  8
34  39  8
27  4  5
40  44  8
40  45  8
44  48  8
45  47  8
46  50  8
47  49  8
48  49  8
28  5  5
35  8  6
36  9  5

$$$$
644160
  Marvin  02260917012D          

 10  9  0  0  1  0            999 V2000
    4.2365   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  7  2  1  1  0  0  0
  8  3  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
644160

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
104

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAIAAgQgAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAADKBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal

>  <PUBCHEM_IUPAC_NAME>
(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S,4R)-2,3,4,5-tetrahydroxyvaleraldehyde

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
PYMYPHUHKUWMLA-VPENINKCSA-N

>  <PUBCHEM_XLOGP3>
-2.3

>  <PUBCHEM_EXACT_MASS>
150.052823

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H10O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
150.1299

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(C=O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H]([C@@H]([C@H](C=O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
98

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
150.052823

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_BONDANNOTATIONS>
6  1  5
7  2  5
8  3  5

$$$$
656894
  Marvin  02260917012D          

 15 15  0  0  1  0            999 V2000
    4.9509    0.7466    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.4909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -0.4909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075    0.3341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.3341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0930    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  7  3  1  1  0  0  0
  8  4  1  1  0  0  0
  9  5  1  6  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
656894

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
201

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOABAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgQACAAACBSkwAKCAAAABggAAAAAAAAAAAAAABAAAAAAAAABEAIgAAACQAAFAAAjAAHAYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-isopropylsulfanyl-tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(isopropylthio)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyl-oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5R,6R)-2-(isopropylthio)-6-methylol-tetrahydropyran-3,4,5-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
BPHPUYQFMNQIOC-NXRLNHOXSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.5

>  <PUBCHEM_EXACT_MASS>
238.087494

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H18O5S

>  <PUBCHEM_MOLECULAR_WEIGHT>
238.30122

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)SC1C(C(C(C(O1)CO)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)S[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
90.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.087494

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  12  5
11  20  6
7  3  5
8  4  5
9  5  6

$$$$
667639
  Marvin  02260917012D          

 18 19  0  0  0  0            999 V2000
    2.0930   -2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
667639

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
282

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAwBoAAAgCAAiBCAAACAAAgIAAIiAAGiIgJJyKCERKAcAElwBUJmAeA4BQOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(E)-2-(3,4-dihydroxyphenyl)vinyl]benzene-1,3-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
5-[(E)-2-(3,4-dihydroxyphenyl)vinyl]benzene-1,3-diol

>  <PUBCHEM_IUPAC_NAME>
5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(E)-2-(3,4-dihydroxyphenyl)vinyl]resorcinol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+

>  <PUBCHEM_NIST_INCHIKEY>
CDRPUGZCRXZLFL-OWOJBTEDSA-N

>  <PUBCHEM_XLOGP3>
2.9

>  <PUBCHEM_EXACT_MASS>
244.073559

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H12O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
244.24268

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C=CC2=CC(=CC(=C2)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
80.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
244.073559

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
80

>  <PUBCHEM_BONDANNOTATIONS>
10  15  8
11  14  8
12  16  8
13  17  8
14  18  8
15  18  8
16  17  8
5  10  8
5  11  8
6  12  8
6  9  8
9  13  8

$$$$
676159
  Marvin  02260917012D          

 16 17  0  0  1  0            999 V2000
    5.9868    1.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    2.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.4693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742    0.1988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    0.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    0.8129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    0.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -2.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    1.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
 10  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
676159

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
270

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADCjBngQ+yPNMEgCoAzT3TACCgCAxAiAI2KG4ZJgKIPLAkZGEYAhkkADIyAeY2fKOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-(1-methylindol-3-yl)propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-(1-methyl-3-indolyl)propanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-(1-methylindol-3-yl)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-3-(1-methylindol-3-yl)propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-(1-methylindol-3-yl)propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/t10-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
ZADWXFSZEAPBJS-JTQLQIEISA-N

>  <PUBCHEM_XLOGP3_AA>
-1.3

>  <PUBCHEM_EXACT_MASS>
218.105528

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H14N2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
218.25176

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=C(C2=CC=CC=C21)CC(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=C(C2=CC=CC=C21)C[C@@H](C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
68.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
218.105528

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
11  14  8
12  15  8
14  15  8
3  8  8
3  9  8
10  4  5
5  7  8
5  9  8
7  11  8
7  8  8
8  12  8

$$$$
689043
  Marvin  02260917012D          

 13 13  0  0  0  0            999 V2000
    2.0930   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
689043

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
212

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwDoAAAgCIAiDSCAACAAAgIAAIiAAGiMgJJiKCERKAcAEkwBEJmYeAwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(3,4-dihydroxyphenyl)-2-propenoic acid

>  <PUBCHEM_IUPAC_NAME>
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(3,4-dihydroxyphenyl)acrylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+

>  <PUBCHEM_NIST_INCHIKEY>
QAIPRVGONGVQAS-DUXPYHPUSA-N

>  <PUBCHEM_XLOGP3>
1.2

>  <PUBCHEM_EXACT_MASS>
180.042259

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H8O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.15742

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C=CC(=O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1/C=C/C(=O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
77.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.042259

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
10

>  <PUBCHEM_BONDANNOTATIONS>
5  6  8
5  7  8
6  8  8
7  10  8
8  9  8
9  10  8

$$$$
725701
  Marvin  02260917012D          

 20 21  0  0  1  0            999 V2000
    3.0790   -1.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.6630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    3.6630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.0130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.4255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0790    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    3.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  6  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
725701

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
294

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADCzhmAYwDoBABgCIAiDSCAACCAAgIAAIiIGGCIgOJjKEsRuCeCCk0BEIqAeYyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-[4-(phenylmethoxy)phenyl]propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-[4-(phenylmethoxy)phenyl]propanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-[4-(phenylmethoxy)phenyl]propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-3-[4-(phenylmethoxy)phenyl]propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-[4-(benzyloxy)phenyl]propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C16H17NO3/c17-15(16(18)19)10-12-6-8-14(9-7-12)20-11-13-4-2-1-3-5-13/h1-9,15H,10-11,17H2,(H,18,19)/t15-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
KAFHLONDOVSENM-HNNXBMFYSA-N

>  <PUBCHEM_XLOGP3>
-0.1

>  <PUBCHEM_EXACT_MASS>
271.120843

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H17NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
271.31108

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)COC2=CC=C(C=C2)CC(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)COC2=CC=C(C=C2)C[C@@H](C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
72.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
271.120843

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  12  8
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
6  4  5
7  8  8
7  9  8
8  11  8
9  12  8

$$$$
736715
  Marvin  02260917012D          

 10 10  0  0  0  0            999 V2000
    5.7803    0.6937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388   -0.6653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174   -0.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    0.8842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    0.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1672    0.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
736715

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
156

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQCAAACAjBlgQtmBbJkgCoATT3bACCgC2xEqAJ2YA4cFiITADACQAUEAAIEAJIkaYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(1H-imidazol-5-yl)-2-propenoic acid

>  <PUBCHEM_IUPAC_NAME>
(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(1H-imidazol-5-yl)acrylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+

>  <PUBCHEM_NIST_INCHIKEY>
LOIYMIARKYCTBW-OWOJBTEDSA-N

>  <PUBCHEM_XLOGP3_AA>
0

>  <PUBCHEM_EXACT_MASS>
138.042927

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H6N2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
138.12404

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(NC=N1)C=CC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(NC=N1)/C=C/C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
66

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
138.042927

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
3  5  8
3  8  8
4  7  8
4  8  8
5  7  8

$$$$
1549026
  Marvin  02260917012D          

 14 13  0  0  0  0            999 V2000
    3.0791   -0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1549026

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
233

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADACggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgABAIAIQACEAAAgAAIIAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2E)-3,7-dimethylocta-2,6-dienyl] acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(2E)-3,7-dimethylocta-2,6-dienyl] ester

>  <PUBCHEM_IUPAC_NAME>
[(2E)-3,7-dimethylocta-2,6-dienyl] acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2E)-3,7-dimethylocta-2,6-dienyl] ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(2E)-3,7-dimethylocta-2,6-dienyl] ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+

>  <PUBCHEM_NIST_INCHIKEY>
HIGQPQRQIQDZMP-DHZHZOJOSA-N

>  <PUBCHEM_XLOGP3_AA>
3.5

>  <PUBCHEM_EXACT_MASS>
196.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
196.286

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CCOC(=O)C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C/COC(=O)C)/C)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.14633

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
1549091
  Marvin  02260917012D          

 16 16  0  0  0  0            999 V2000
    5.2224   -1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1549091

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
249

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGiMgNJyKGMRqAcCMlwBULuYeA4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid

>  <PUBCHEM_IUPAC_NAME>
(Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-3-(4-hydroxy-3,5-dimethoxy-phenyl)acrylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3-

>  <PUBCHEM_NIST_INCHIKEY>
PCMORTLOPMLEFB-ARJAWSKDSA-N

>  <PUBCHEM_XLOGP3_AA>
1.5

>  <PUBCHEM_EXACT_MASS>
224.068473

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H12O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
224.20998

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1O)OC)C=CC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1O)OC)/C=C\C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
76

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
224.068473

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
6  10  8
6  11  8
7  10  8
7  9  8
8  11  8
8  9  8

$$$$
1549095
  Marvin  02260917012D          

 13 13  0  0  0  0            999 V2000
    2.3645   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1549095

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
168

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNNiKGMRqAcCMkwBELuAeAwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(E)-3-hydroxyprop-1-enyl]-2-methoxy-phenol

>  <PUBCHEM_IUPAC_CAS_NAME>
4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenol

>  <PUBCHEM_IUPAC_NAME>
4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(E)-3-hydroxyprop-1-enyl]-2-methoxy-phenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(E)-3-hydroxyprop-1-enyl]-2-methoxy-phenol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+

>  <PUBCHEM_NIST_INCHIKEY>
JMFRWRFFLBVWSI-NSCUHMNNSA-N

>  <PUBCHEM_XLOGP3>
1.4

>  <PUBCHEM_EXACT_MASS>
180.078644

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H12O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.20048

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C=CCO)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)/C=C/CO)O

>  <PUBCHEM_CACTVS_TPSA>
49.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.078644

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
4  5  8
4  7  8
5  6  8
6  8  8
7  9  8
8  9  8

$$$$
1549107
  Marvin  02260917012D          

 16 15  0  0  0  0            999 V2000
    1.6500   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
 10 11  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1549107

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
265

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADACggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAEAAAgAAIEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2Z,6Z)-3,7,11-trimethyl-1-dodeca-2,6,10-trienol

>  <PUBCHEM_IUPAC_NAME>
(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9-,15-11-

>  <PUBCHEM_NIST_INCHIKEY>
CRDAMVZIKSXKFV-FBXUGWQNSA-N

>  <PUBCHEM_XLOGP3_AA>
4.8

>  <PUBCHEM_EXACT_MASS>
222.198365

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

>  <PUBCHEM_MOLECULAR_WEIGHT>
222.36634

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CCCC(=CCO)C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C\CC/C(=C\CO)/C)/C)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.198365

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
1549111
  Marvin  02260917012D          

 13 13  0  0  0  0            999 V2000
    2.0930   -1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1549111

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
212

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwDoAAAgCIAiDSCAACAAAgIAAIiAAGiMgJJiKCERKAcAEkwBEJmYeAwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-3-(3,4-dihydroxyphenyl)-2-propenoic acid

>  <PUBCHEM_IUPAC_NAME>
(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-3-(3,4-dihydroxyphenyl)acrylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2-

>  <PUBCHEM_NIST_INCHIKEY>
QAIPRVGONGVQAS-RQOWECAXSA-N

>  <PUBCHEM_XLOGP3>
1.2

>  <PUBCHEM_EXACT_MASS>
180.042259

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H8O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.15742

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C=CC(=O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1/C=C\C(=O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
77.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.042259

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
10

>  <PUBCHEM_BONDANNOTATIONS>
5  6  8
5  7  8
6  8  8
7  10  8
8  9  8
9  10  8

$$$$
2723970
  Marvin  02260917012D          

 10  9  0  0  0  0            999 V2000
    4.2365   -0.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    0.2862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -0.5997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6794    0.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  ISO  5   6   2   7   2   8   2   9   2  10   2
M  END
>  <PUBCHEM_COMPOUND_CID>
2723970

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
42.9

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBCMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAAAADBgAQACABAAgAIAACQCAAAAAAAAAAAAICAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
deuterio 2,2-dideuterio-2-(dideuterioamino)acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
2,2-dideuterio-2-(dideuterioamino)acetic acid deuterio ester

>  <PUBCHEM_IUPAC_NAME>
deuterio 2,2-dideuterio-2-(dideuterioamino)acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
deuterio 2,2-dideuterio-2-(dideuterioamino)ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-dideuterio-2-(dideuterioamino)acetic acid deuterio ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/i1D2/hD3

>  <PUBCHEM_NIST_INCHIKEY>
DHMQDGOQFOQNFH-LGLHGEJLSA-N

>  <PUBCHEM_XLOGP3>
-3.2

>  <PUBCHEM_EXACT_MASS>
80.063412

>  <PUBCHEM_MOLECULAR_FORMULA>
C2H5NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
80.097409

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])(C(=O)O[2H])N([2H])[2H]

>  <PUBCHEM_CACTVS_TPSA>
63.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
80.063412

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
5

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
2724552
  Marvin  02260917012D          

 12 12  0  0  1  0            999 V2000
    4.2365    0.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.7867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095    1.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.8634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595    1.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.3741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    0.7867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -0.4509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.8634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345    1.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  7  2  1  6  0  0  0
  8  3  1  1  0  0  0
  9  4  1  6  0  0  0
 10  5  1  1  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2724552

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
162

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAACQAAFAAAHAAHAYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R)-2-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R)-2-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R)-2-methyloltetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
LKDRXBCSQODPBY-VANKVMQKSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.8

>  <PUBCHEM_EXACT_MASS>
180.063388

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.15588

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(C(O1)(CO)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@@H]([C@@H]([C@@](O1)(CO)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
110

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.063388

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
7  2  6
8  3  5
9  4  6
10  5  5

$$$$
2724898
  Marvin  02260917012D          

  9  8  0  0  1  0            999 V2000
    2.0930    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2724898

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
69

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgCAACBCAAAAAAAgAAAIAAAAAAgAFAIAAQAAQAAEgAAAEAGAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S)-oct-1-en-3-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(3S)-1-octen-3-ol

>  <PUBCHEM_IUPAC_NAME>
(3S)-oct-1-en-3-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S)-oct-1-en-3-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S)-oct-1-en-3-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
VSMOENVRRABVKN-MRVPVSSYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
128.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
128.21204

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(C=C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC[C@@H](C=C)O

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
128.120115

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
6  1  5

$$$$
2734122
  Marvin  02260917012D          

  7  6  0  0  1  0            999 V2000
    3.5220   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2734122

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
40.7

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACBThgAYCAALAAgAAAAAAAAAAAAAAAAAAAIAIAAADEAAAAAAEQAACEAARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(methylamino)propane-1,2-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(methylamino)propane-1,2-diol

>  <PUBCHEM_IUPAC_NAME>
3-(methylamino)propane-1,2-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(methylamino)propane-1,2-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(methylamino)propane-1,2-diol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H11NO2/c1-5-2-4(7)3-6/h4-7H,2-3H2,1H3

>  <PUBCHEM_NIST_INCHIKEY>
WOMTYMDHLQTCHY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.5

>  <PUBCHEM_EXACT_MASS>
105.078979

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H11NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
105.13564

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CNCC(CO)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CNCC(CO)O

>  <PUBCHEM_CACTVS_TPSA>
52.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
105.078979

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
4  1  3

$$$$
3034828
  Marvin  02260917012D          

 23 23  0  0  1  0            999 V2000
    3.5220   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -2.2688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -1.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655    1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0930   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16  2  1  6  0  0  0
  2 20  1  0  0  0  0
 12  3  1  1  0  0  0
 13  4  1  6  0  0  0
 14  5  1  6  0  0  0
 17  6  1  6  0  0  0
 18  7  1  1  0  0  0
  8 19  1  0  0  0  0
 21  9  1  1  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  1  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3034828

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
343

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
9

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,4R,5R)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyhexane-1,2,3,4,5-pentol

>  <PUBCHEM_IUPAC_CAS_NAME>
(3R,4R,5R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]hexane-1,2,3,4,5-pentol

>  <PUBCHEM_IUPAC_NAME>
(3R,4R,5R)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,4R,5R)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4R,5R)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyhexane-1,2,3,4,5-pentol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
SERLAGPUMNYUCK-BLEZHGCXSA-N

>  <PUBCHEM_XLOGP3_AA>
-5.2

>  <PUBCHEM_EXACT_MASS>
344.131862

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H24O11

>  <PUBCHEM_MOLECULAR_WEIGHT>
344.31236

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OCC(C(C(C(CO)O)O)O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
201

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.131862

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
22  10  3
15  19  5
16  2  6
12  3  5
13  4  6
14  5  6
17  6  6
18  7  5
21  9  5

$$$$
3037032
  Marvin  02260917012D          

  7  6  0  0  0  0            999 V2000
    5.2224    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  CHG  1   2  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
3037032

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
54.4

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAIACAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAEBAAAAAAQAAEAAAAAABCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxybutanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxybutanoate

>  <PUBCHEM_IUPAC_NAME>
4-hydroxybutanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-hydroxybutanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxybutyrate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)/p-1

>  <PUBCHEM_NIST_INCHIKEY>
SJZRECIVHVDYJC-UHFFFAOYSA-M

>  <PUBCHEM_XLOGP3_AA>
0

>  <PUBCHEM_EXACT_MASS>
103.039519

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H7O3-

>  <PUBCHEM_MOLECULAR_WEIGHT>
103.09658

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CC(=O)[O-])CO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CC(=O)[O-])CO

>  <PUBCHEM_CACTVS_TPSA>
60.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
103.039519

>  <PUBCHEM_TOTAL_CHARGE>
-1

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
3037582
  Marvin  02260917012D          

 14 13  0  0  1  0            999 V2000
    4.2365   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
 10  2  1  6  0  0  0
 11  3  1  1  0  0  0
 12  4  1  6  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3037582

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
202

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid

>  <PUBCHEM_IUPAC_NAME>
(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyadipic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-

>  <PUBCHEM_NIST_INCHIKEY>
DSLZVSRJTYRBFB-DUHBMQHGSA-N

>  <PUBCHEM_XLOGP3>
-2.5

>  <PUBCHEM_EXACT_MASS>
210.037567

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H10O8

>  <PUBCHEM_MOLECULAR_WEIGHT>
210.1388

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
[C@@H]([C@@H]([C@H](C(=O)O)O)O)([C@@H](C(=O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
156

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.037567

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
9  1  5
10  2  6
11  3  5
12  4  6

$$$$
3084028
  Marvin  02260917012D          

 16 15  0  0  1  0            999 V2000
    5.1225    2.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790    3.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790    1.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369    3.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225    0.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369    4.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    2.7803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080    4.2241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934    2.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080    3.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225    2.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225    4.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225    5.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  2  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3084028

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
235

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAQCAAACDzxgAcCCALABgAIAAEQEAAAAAAAAAAAAIAIAAATEAIAgAAHQAAHFgCXAAHwcAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide hydrate

>  <PUBCHEM_IUPAC_CAS_NAME>
N-[2,4,5-trihydroxy-6-(hydroxymethyl)-3-tetrahydropyranyl]acetamide hydrate

>  <PUBCHEM_IUPAC_NAME>
N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide hydrate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide hydrate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2,4,5-trihydroxy-6-methylol-tetrahydropyran-3-yl)acetamide hydrate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H15NO6.H2O/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14;/h4-8,10,12-14H,2H2,1H3,(H,9,11);1H2

>  <PUBCHEM_NIST_INCHIKEY>
VVQPUTSNIMAJPT-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
239.100502

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H17NO7

>  <PUBCHEM_MOLECULAR_WEIGHT>
239.22308

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1C(C(C(OC1O)CO)O)O.O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1C(C(C(OC1O)CO)O)O.O

>  <PUBCHEM_CACTVS_TPSA>
120

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
239.100502

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
12  14  3
9  2  3
11  3  3
13  4  3
10  8  3

$$$$
3246323
  Marvin  02260917012D          

 12 11  0  0  1  0            999 V2000
    5.6655    0.3341    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780   -0.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530    1.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.3341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -0.0784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  9  2  1  1  0  0  0
  3 12  1  0  0  0  0
  6 12  2  0  0  0  0
 10  8  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3246323

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
212

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCCAACDzhgAYCCABAAxAIQACQCIAAAAAAAAAAAIGAAAACABQAAAAAQAAFMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R)-2-amino-3-phosphonooxy-butanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R)-2-amino-3-phosphonooxybutanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S,3R)-2-amino-3-phosphonooxybutanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R)-2-azanyl-3-phosphonooxy-butanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R)-2-amino-3-phosphonooxy-butyric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
USRGIUJOYOXOQJ-GBXIJSLDSA-N

>  <PUBCHEM_XLOGP3_AA>
-4.7

>  <PUBCHEM_EXACT_MASS>
199.024574

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H10NO6P

>  <PUBCHEM_MOLECULAR_WEIGHT>
199.099061

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(C(=O)O)N)OP(=O)(O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O

>  <PUBCHEM_CACTVS_TPSA>
130

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
199.024574

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
9  2  5
10  8  6

$$$$
3505109
  Marvin  02260917012D          

 11 11  0  0  0  0            999 V2000
    3.5220    1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.7779    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.9529    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
>  <PUBCHEM_COMPOUND_CID>
3505109

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
155

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAECAAACAyBkAAwxoAQQgCBACRCQwCCAAAgIgAoiAAG7IoJJiKCkZOAcAFmwBkJ2AewUAEAAEAAAgAAQAAAgAAEAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-nitrobenzene-1,2-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
4-nitrobenzene-1,2-diol

>  <PUBCHEM_IUPAC_NAME>
4-nitrobenzene-1,2-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-nitrobenzene-1,2-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-nitropyrocatechol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H

>  <PUBCHEM_NIST_INCHIKEY>
XJNPNXSISMKQEX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.7

>  <PUBCHEM_EXACT_MASS>
155.021858

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H5NO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
155.1082

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1[N+](=O)[O-])O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1[N+](=O)[O-])O)O

>  <PUBCHEM_CACTVS_TPSA>
83.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
155.021858

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
13

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
6  10  8
6  7  8
7  8  8
8  9  8
9  11  8

$$$$
3625615
  Marvin  02260917012D          

 34 35  0  0  1  0            999 V2000
    3.5220    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    4.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    3.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -4.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -3.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 26  1  0  0  0  0
  4 21  1  0  0  0  0
  4 28  1  0  0  0  0
  5 18  1  0  0  0  0
  6 20  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 27  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 30  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3625615

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
598

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

>  <PUBCHEM_CACTVS_HBOND_DONOR>
12

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PgAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxyhexane-1,2,3,5,6-pentol

>  <PUBCHEM_IUPAC_CAS_NAME>
4-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]hexane-1,2,3,5,6-pentol

>  <PUBCHEM_IUPAC_NAME>
4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxyhexane-1,2,3,5,6-pentol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[3,4-dihydroxy-6-methylol-5-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxyhexane-1,2,3,5,6-pentol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C18H34O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h5-30H,1-4H2

>  <PUBCHEM_NIST_INCHIKEY>
XJCCHWKNFMUJFE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-7.4

>  <PUBCHEM_EXACT_MASS>
506.184685

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H34O16

>  <PUBCHEM_MOLECULAR_WEIGHT>
506.45296

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC(C(CO)O)C(C(CO)O)O)CO)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC(C(CO)O)C(C(CO)O)O)CO)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
280

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
506.184685

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
34

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
14

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
17  1  3
22  1  3
29  11  3
31  13  3
32  14  3
19  27  3
26  30  3
21  4  3
28  4  3
18  5  3
20  6  3
23  7  3
24  8  3
25  9  3

$$$$
3679006
  Marvin  02260917012D          

 13 12  0  0  1  0            999 V2000
    2.0930    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3679006

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
227

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQBCALAAgAIAACQGAAAAAAAAAAAAIGIAACCABIAgCAEQAAEFgIQAACsJgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ureidopentanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-ureidopentanedioic acid

>  <PUBCHEM_IUPAC_NAME>
2-(carbamoylamino)pentanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(aminocarbonylamino)pentanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ureidoglutaric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)

>  <PUBCHEM_NIST_INCHIKEY>
LCQLHJZYVOQKHU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-2.4

>  <PUBCHEM_EXACT_MASS>
190.058971

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H10N2O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
190.154

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CC(=O)O)C(C(=O)O)NC(=O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CC(=O)O)C(C(=O)O)NC(=O)N

>  <PUBCHEM_CACTVS_TPSA>
130

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
190.058971

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
8  14  3

$$$$
4130574
  Marvin  02260917012D          

 18 17  0  0  1  0            999 V2000
    4.9509   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.9842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 17  2  0  0  0  0
  7 18  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4130574

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
355

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACALAAgAIAAGQGAAAAAAAAAAAAIGIAAACQBoAgCAUQAAGFgCQAACvJgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2-amino-4-hydroxy-4-oxo-butanoyl)amino]pentanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[(2-amino-4-hydroxy-1,4-dioxobutyl)amino]pentanedioic acid

>  <PUBCHEM_IUPAC_NAME>
2-[(2-amino-4-hydroxy-4-oxobutanoyl)amino]pentanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2-azanyl-4-hydroxy-4-oxo-butanoyl)amino]pentanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2-amino-4-hydroxy-4-keto-butanoyl)amino]glutaric acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H14N2O7/c10-4(3-7(14)15)8(16)11-5(9(17)18)1-2-6(12)13/h4-5H,1-3,10H2,(H,11,16)(H,12,13)(H,14,15)(H,17,18)

>  <PUBCHEM_NIST_INCHIKEY>
CKAJHWFHHFSCDT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-4.6

>  <PUBCHEM_EXACT_MASS>
262.080101

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H14N2O7

>  <PUBCHEM_MOLECULAR_WEIGHT>
262.21666

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CC(=O)O)C(C(=O)O)NC(=O)C(CC(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CC(=O)O)C(C(=O)O)NC(=O)C(CC(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
167

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.080101

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
10  11  3
12  9  3

$$$$
4180364
  Marvin  02260917012D          

 12 12  0  0  1  0            999 V2000
    3.8578    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8578   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4180364

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
144

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACASggAIACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAAAAAACQAABAAAHAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,5-bis(hydroxymethyl)-1,4-dioxane-2,5-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
2,5-bis(hydroxymethyl)-1,4-dioxane-2,5-diol

>  <PUBCHEM_IUPAC_NAME>
2,5-bis(hydroxymethyl)-1,4-dioxane-2,5-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,5-bis(hydroxymethyl)-1,4-dioxane-2,5-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,5-dimethylol-1,4-dioxane-2,5-diol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H12O6/c7-1-5(9)3-12-6(10,2-8)4-11-5/h7-10H,1-4H2

>  <PUBCHEM_NIST_INCHIKEY>
KEQUNHIAUQQPAC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-3.1

>  <PUBCHEM_EXACT_MASS>
180.063388

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.15588

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(OCC(O1)(CO)O)(CO)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(OCC(O1)(CO)O)(CO)O

>  <PUBCHEM_CACTVS_TPSA>
99.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.063388

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
7  3  3
8  4  3

$$$$
4623424
  Marvin  02260917012D          

 23 24  0  0  1  0            999 V2000
    5.6655   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4623424

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
382

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
8

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(hydroxymethyl)-6-[2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(hydroxymethyl)-6-[[2,4,5-trihydroxy-6-(hydroxymethyl)-3-tetrahydropyranyl]oxy]tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_NAME>
2-(hydroxymethyl)-6-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(hydroxymethyl)-6-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylol-6-(2,4,5-trihydroxy-6-methylol-tetrahydropyran-3-yl)oxy-tetrahydropyran-3,4,5-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2

>  <PUBCHEM_NIST_INCHIKEY>
HIWPGCMGAMJNRG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-4.2

>  <PUBCHEM_EXACT_MASS>
342.116212

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O11

>  <PUBCHEM_MOLECULAR_WEIGHT>
342.29648

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C1C(C(C(C(O1)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
190

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.116212

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
10

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
12  1  3
14  1  3
19  22  3
20  23  3
13  4  3
15  5  3
16  6  3
17  7  3
18  8  3
21  9  3

$$$$
4635868
  Marvin  02260917012D          

 12 12  0  0  1  0            999 V2000
    3.5220    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  2  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4635868

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
255

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAiAAAAAAAAAAAAAAAAGgAACAAADBSggAIACAAAAgCIAqDSCAIAAAAgAAAACAFAAEgBFBYAAQAAUAAE4AAJEYOL7CTAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,4-dihydroxy-5-oxo-cyclohexene-1-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3,4-dihydroxy-5-oxo-1-cyclohexenecarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
3,4-dihydroxy-5-oxocyclohexene-1-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,4-dihydroxy-5-oxo-cyclohexene-1-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4-dihydroxy-5-keto-cyclohexene-1-carboxylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4,6,8,10H,2H2,(H,11,12)

>  <PUBCHEM_NIST_INCHIKEY>
XNEFHYFPRJBTJF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.7

>  <PUBCHEM_EXACT_MASS>
172.037173

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H8O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
172.13542

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(=CC(C(C1=O)O)O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(=CC(C(C1=O)O)O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
94.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.037173

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
20

>  <PUBCHEM_BONDANNOTATIONS>
6  1  3
7  2  3

$$$$
5275520
  Marvin  02260917012D          

 12 11  0  0  0  0            999 V2000
    2.0930   -0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5275520

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
208

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADACAgAACCAAAAgCIAiDSCAAAAAAgAAAACAAAAEgABAIAAQAAEAAAgAAIEQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E)-3,7-dimethylocta-2,6-dienoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2E)-3,7-dimethylocta-2,6-dienoic acid

>  <PUBCHEM_IUPAC_NAME>
(2E)-3,7-dimethylocta-2,6-dienoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E)-3,7-dimethylocta-2,6-dienoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E)-3,7-dimethylocta-2,6-dienoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+

>  <PUBCHEM_NIST_INCHIKEY>
ZHYZQXUYZJNEHD-VQHVLOKHSA-N

>  <PUBCHEM_XLOGP3_AA>
3.1

>  <PUBCHEM_EXACT_MASS>
168.11503

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
168.23284

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CC(=O)O)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C/C(=O)O)/C)C

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.11503

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
5280335
  Marvin  02260917012D          

 21 20  0  0  1  0            999 V2000
   12.3674   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963   -0.5404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -0.5404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0818   -0.1279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6529   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  6  0  0  0
  2 21  1  0  0  0  0
 18  3  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280335

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
231

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYCAABAAgCAACBCAAAAAAAgAAAICIAAAAgCFAIAAQAAUAAFkAAIEAMAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
(E,2S,3R)-2-amino-4-octadecene-1,3-diol

>  <PUBCHEM_IUPAC_NAME>
(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E,2S,3R)-2-azanyloctadec-4-ene-1,3-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
WWUZIQQURGPMPG-KRWOKUGFSA-N

>  <PUBCHEM_XLOGP3_AA>
5.3

>  <PUBCHEM_EXACT_MASS>
299.282429

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H37NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
299.49188

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCC=CC(C(CO)N)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O

>  <PUBCHEM_CACTVS_TPSA>
66.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
299.282429

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
17  1  6
18  3  6

$$$$
5280370
  Marvin  02260917012D          

 30 29  0  0  0  0            999 V2000
   12.3674   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5108    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2253   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9398    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5108    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6542   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3688    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3688    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0832   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  3  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  3  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  3  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280370

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
578

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAADACAAAACAAAAAACAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAAgAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(14E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene

>  <PUBCHEM_IUPAC_CAS_NAME>
(14E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene

>  <PUBCHEM_IUPAC_NAME>
(14E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(14E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(14E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18?,29-23?,30-24?

>  <PUBCHEM_NIST_INCHIKEY>
YYGNTYWPHWGJRM-YMUIKIMESA-N

>  <PUBCHEM_XLOGP3_AA>
11.6

>  <PUBCHEM_EXACT_MASS>
410.391252

>  <PUBCHEM_MOLECULAR_FORMULA>
C30H50

>  <PUBCHEM_MOLECULAR_WEIGHT>
410.718

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCCC(=CCCC(=CCC/C=C(\C)/CCC=C(C)CCC=C(C)C)C)C)C

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.391252

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
30

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
11  15  1
12  16  1
7  9  1

$$$$
5280373
  Marvin  02260917012D          

 21 23  0  0  0  0            999 V2000
    5.9369    1.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3793   -1.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492    1.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888   -0.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888    1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363   -0.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  2  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280373

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
424

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqAcWAl4BUIuYeI7PzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
5,7-dihydroxy-3-(4-methoxyphenyl)-1-benzopyran-4-one

>  <PUBCHEM_IUPAC_NAME>
5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dihydroxy-3-(4-methoxyphenyl)chromone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3

>  <PUBCHEM_NIST_INCHIKEY>
WUADCCWRTIWANL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3

>  <PUBCHEM_EXACT_MASS>
284.068473

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H12O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
284.26348

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
76

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.068473

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
12

>  <PUBCHEM_BONDANNOTATIONS>
1  12  8
1  8  8
10  14  8
10  15  8
11  16  8
13  17  8
14  18  8
15  19  8
16  17  8
18  20  8
19  20  8
6  11  8
6  8  8
6  9  8
7  12  8
7  9  8
8  13  8

$$$$
5280378
  Marvin  02260917012D          

 20 22  0  0  0  0            999 V2000
    5.9369    1.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492    1.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888   -0.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888    1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363    1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363    0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  2  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280378

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
395

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqAcWAl4BUIuYeI7PzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
7-hydroxy-3-(4-methoxyphenyl)chromen-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
7-hydroxy-3-(4-methoxyphenyl)-1-benzopyran-4-one

>  <PUBCHEM_IUPAC_NAME>
7-hydroxy-3-(4-methoxyphenyl)chromen-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-hydroxy-3-(4-methoxyphenyl)chromen-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-hydroxy-3-(4-methoxyphenyl)chromone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3

>  <PUBCHEM_NIST_INCHIKEY>
HKQYGTCOTHHOMP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.8

>  <PUBCHEM_EXACT_MASS>
268.073559

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H12O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
268.26408

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O

>  <PUBCHEM_CACTVS_TPSA>
55.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
268.073559

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_BONDANNOTATIONS>
1  10  8
1  9  8
11  16  8
12  15  8
13  17  8
14  18  8
15  16  8
17  19  8
18  19  8
5  10  8
5  8  8
6  11  8
6  8  8
6  9  8
7  13  8
7  14  8
9  12  8

$$$$
5280441
  Marvin  02260917012D          

 31 34  0  0  1  0            999 V2000
    4.2364   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740    0.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644    2.9161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5730   -0.8532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2364   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214    0.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214    1.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4343    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1504    0.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4312   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633    0.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1440   -0.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8601   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  1 15  1  0  0  0  0
 11  2  1  1  0  0  0
 12  3  1  6  0  0  0
 14  4  1  1  0  0  0
  5 18  1  0  0  0  0
  5 24  1  0  0  0  0
  6 17  1  0  0  0  0
  7 19  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  6  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280441

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
690

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

>  <PUBCHEM_CACTVS_HBOND_DONOR>
7

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSgmAIwBoAABgCIAqBSAAACCAAkIAAIiAEGCMgNNzaGNRqCeWCl4BULuQfI7PzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]-1-benzopyran-4-one

>  <PUBCHEM_IUPAC_NAME>
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
SGEWCQFRYRRZDC-VPRICQMDSA-N

>  <PUBCHEM_XLOGP3_AA>
0.2

>  <PUBCHEM_EXACT_MASS>
432.105647

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H20O10

>  <PUBCHEM_MOLECULAR_WEIGHT>
432.3775

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
177

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.105647

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
31

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
57

>  <PUBCHEM_BONDANNOTATIONS>
13  34  5
15  17  6
16  18  8
16  19  8
18  20  8
19  21  8
11  2  5
20  22  8
20  23  8
21  22  8
23  25  8
24  25  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
12  3  6
30  31  8
14  4  5
5  18  8
5  24  8

$$$$
5280445
  Marvin  02260917012D          

 21 23  0  0  0  0            999 V2000
    5.6654    0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  2  0  0  0  0
  4 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280445

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
447

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAAwBoAABgCIAqBSAAACCAAkIAAIiAEGiMgNJzaGNRqCeWGl4BUJuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1-benzopyran-4-one

>  <PUBCHEM_IUPAC_NAME>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H

>  <PUBCHEM_NIST_INCHIKEY>
IQPNAANSBPBGFQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.4

>  <PUBCHEM_EXACT_MASS>
286.047738

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H10O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
286.2363

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
107

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.047738

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
162

>  <PUBCHEM_BONDANNOTATIONS>
1  8  8
1  9  8
10  15  8
10  18  8
11  12  8
13  17  8
14  16  8
15  19  8
16  17  8
18  20  8
19  21  8
20  21  8
7  11  8
7  13  8
7  8  8
8  14  8
9  12  8

$$$$
5280450
  Marvin  02260917012D          

 20 19  0  0  0  0            999 V2000
    8.7949    3.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280450

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
267

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(9Z,12Z)-octadeca-9,12-dienoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(9Z,12Z)-octadeca-9,12-dienoic acid

>  <PUBCHEM_IUPAC_NAME>
(9Z,12Z)-octadeca-9,12-dienoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(9Z,12Z)-octadeca-9,12-dienoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9Z,12Z)-octadeca-9,12-dienoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-

>  <PUBCHEM_NIST_INCHIKEY>
OYHQOLUKZRVURQ-HZJYTTRNSA-N

>  <PUBCHEM_XLOGP3>
6.8

>  <PUBCHEM_EXACT_MASS>
280.24023

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H32O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
280.44548

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.24023

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
5280451
  Marvin  02260917012D          

  8  7  0  0  0  0            999 V2000
    4.9509    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280451

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
138

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACACBgAAACABAAgCIACHSGACAAAAAAAAICAAAAEAABAAAAAAAEAAAEAAAEYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-4-amino-4-oxo-but-2-enoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-4-amino-4-oxo-2-butenoic acid

>  <PUBCHEM_IUPAC_NAME>
(Z)-4-amino-4-oxobut-2-enoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-4-azanyl-4-oxo-but-2-enoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-4-amino-4-keto-but-2-enoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/b2-1-

>  <PUBCHEM_NIST_INCHIKEY>
FSQQTNAZHBEJLS-UPHRSURJSA-N

>  <PUBCHEM_XLOGP3>
-1

>  <PUBCHEM_EXACT_MASS>
115.026943

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H5NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
115.0874

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(=CC(=O)O)C(=O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(=C\C(=O)O)\C(=O)N

>  <PUBCHEM_CACTVS_TPSA>
80.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
115.026943

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

$$$$
5280460
  Marvin  02260917012D          

 14 15  0  0  0  0            999 V2000
    4.5309   -1.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913   -1.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309    0.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784   -0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280460

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
261

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGiMgNJyKGMRqCeiOlwBULuYfA4DwOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
7-hydroxy-6-methoxy-chromen-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
7-hydroxy-6-methoxy-1-benzopyran-2-one

>  <PUBCHEM_IUPAC_NAME>
7-hydroxy-6-methoxychromen-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-hydroxy-6-methoxy-chromen-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-hydroxy-6-methoxy-coumarin

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3

>  <PUBCHEM_NIST_INCHIKEY>
RODXRVNMMDRFIK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.5

>  <PUBCHEM_EXACT_MASS>
192.042259

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H8O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
192.16812

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C=CC(=O)O2)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C=CC(=O)O2)O

>  <PUBCHEM_CACTVS_TPSA>
55.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
192.042259

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
1  13  8
1  6  8
11  12  8
12  13  8
5  11  8
5  6  8
5  7  8
6  9  8
7  8  8
8  10  8
9  10  8

$$$$
5280498
  Marvin  02260917012D          

  9  8  0  0  0  0            999 V2000
    6.3799   -0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280498

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
147

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAAACAAAAgCIACDSCAAAAAAgAAAICAEAAEgABAAAAQAAUAAAQAAIEYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-pent-2-enedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-pentenedioic acid

>  <PUBCHEM_IUPAC_NAME>
(E)-pent-2-enedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-pent-2-enedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-pent-2-enedioic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+

>  <PUBCHEM_NIST_INCHIKEY>
XVOUMQNXTGKGMA-OWOJBTEDSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.3

>  <PUBCHEM_EXACT_MASS>
130.026609

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H6O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
130.09874

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C=CC(=O)O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(/C=C/C(=O)O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
74.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
130.026609

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
5280507
  Marvin  02260917012D          

 15 15  0  0  0  0            999 V2000
    2.3645   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280507

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
191

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNNyKGMRqAcCMlwBULuAeA4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxy-phenol

>  <PUBCHEM_IUPAC_CAS_NAME>
4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenol

>  <PUBCHEM_IUPAC_NAME>
4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxy-phenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxy-phenol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+

>  <PUBCHEM_NIST_INCHIKEY>
LZFOPEXOUVTGJS-ONEGZZNKSA-N

>  <PUBCHEM_XLOGP3_AA>
1.3

>  <PUBCHEM_EXACT_MASS>
210.089209

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H14O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
210.22646

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1O)OC)C=CCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1O)OC)/C=C/CO

>  <PUBCHEM_CACTVS_TPSA>
58.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.089209

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
5  8  8
5  9  8
6  10  8
6  9  8
7  10  8
7  8  8

$$$$
5280536
  Marvin  02260917012D          

 13 13  0  0  0  0            999 V2000
    2.3645   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280536

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
189

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyBoAABgCIAihSgAACCAAgIAAIiAAGiMgNJiKGMRqAcCMkwBELuYeAwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enal

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenal

>  <PUBCHEM_IUPAC_NAME>
(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(4-hydroxy-3-methoxy-phenyl)acrolein

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+

>  <PUBCHEM_NIST_INCHIKEY>
DKZBBWMURDFHNE-NSCUHMNNSA-N

>  <PUBCHEM_XLOGP3>
1.5

>  <PUBCHEM_EXACT_MASS>
178.062994

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H10O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
178.1846

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C=CC=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)/C=C/C=O)O

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.062994

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
4  6  8
4  8  8
5  6  8
5  7  8
7  9  8
8  9  8

$$$$
5280567
  Marvin  02260917012D          

 13 14  0  0  0  0            999 V2000
    3.0790    1.2232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913    1.2431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309   -0.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309    1.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784   -0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280567

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
257

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAgIAAIiAAGCMgMJyKGMRqCeiClwBUIuQeA4KwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
7-hydroxy-4-methyl-chromen-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
7-hydroxy-4-methyl-1-benzopyran-2-one

>  <PUBCHEM_IUPAC_NAME>
7-hydroxy-4-methylchromen-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-hydroxy-4-methyl-chromen-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-hydroxy-4-methyl-coumarin

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3

>  <PUBCHEM_NIST_INCHIKEY>
HSHNITRMYYLLCV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.9

>  <PUBCHEM_EXACT_MASS>
176.047344

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H8O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
176.16872

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)OC2=C1C=CC(=C2)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=O)OC2=C1C=CC(=C2)O

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
176.047344

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
1  13  8
1  6  8
11  12  8
4  5  8
4  6  8
4  7  8
5  9  8
6  8  8
7  11  8
8  12  8
9  13  8

$$$$
5280598
  Marvin  02260917012D          

 16 15  0  0  0  0            999 V2000
    2.0930    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280598

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
289

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADACggAICAAAAAACIAihSgAAAAAAgAAAACAAAAEgAAAIAAQAAAAAAgAAIAQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal

>  <PUBCHEM_IUPAC_CAS_NAME>
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal

>  <PUBCHEM_IUPAC_NAME>
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+

>  <PUBCHEM_NIST_INCHIKEY>
YHRUHBBTQZKMEX-YFVJMOTDSA-N

>  <PUBCHEM_XLOGP3_AA>
4.9

>  <PUBCHEM_EXACT_MASS>
220.182715

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H24O

>  <PUBCHEM_MOLECULAR_WEIGHT>
220.35046

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CCCC(=CC=O)C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C/CC/C(=C/C=O)/C)/C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.182715

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
5280795
  Marvin  02260917012D          

 28 30  0  0  1  0            999 V2000
    1.6500   -3.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2886    1.2030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080    0.1266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7701    0.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    1.9872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935   -0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    2.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    2.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158    3.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6721    3.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1211    4.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    4.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.5859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935   -3.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  1  0  0  0
  3  5  1  1  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  1  0  0  0
  5  6  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 11 12  1  0  0  0  0
 13 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  2  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280795

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
610

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAGAAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgIEAIAAQAAQAAEwAAIgAOAwMAPgAAAAAAAAAAAAAAAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol

>  <PUBCHEM_IUPAC_CAS_NAME>
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylenecyclohexanol

>  <PUBCHEM_IUPAC_NAME>
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
QYSXJUFSXHHAJI-YRZJJWOYSA-N

>  <PUBCHEM_XLOGP3_AA>
7.9

>  <PUBCHEM_EXACT_MASS>
384.339216

>  <PUBCHEM_MOLECULAR_FORMULA>
C27H44O

>  <PUBCHEM_MOLECULAR_WEIGHT>
384.63766

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.339216

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
25  1  6
2  10  5
3  29  6
4  30  6
8  14  6

$$$$
5280802
  Marvin  02260917012D          

 15 15  0  0  0  0            999 V2000
    5.2224   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
 11 12  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280802

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
213

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyBoAABgCIAihSgAACCAAgIAAIiAAGiMgNJyKGMRqAcCMlwBULuYeA4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enal

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenal

>  <PUBCHEM_IUPAC_NAME>
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)acrolein

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+

>  <PUBCHEM_NIST_INCHIKEY>
CDICDSOGTRCHMG-ONEGZZNKSA-N

>  <PUBCHEM_XLOGP3_AA>
1.4

>  <PUBCHEM_EXACT_MASS>
208.073559

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H12O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
208.21058

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1O)OC)C=CC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1O)OC)/C=C/C=O

>  <PUBCHEM_CACTVS_TPSA>
55.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.073559

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
5  10  8
5  9  8
6  8  8
6  9  8
7  10  8
7  8  8

$$$$
5280804
  Marvin  02260917012D          

 33 36  0  0  1  0            999 V2000
    4.9509   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -1.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5779    1.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -2.6813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174   -0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17  2  1  6  0  0  0
  2 19  1  0  0  0  0
 13  3  1  6  0  0  0
 14  4  1  1  0  0  0
 15  5  1  1  0  0  0
  6 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  8 21  2  0  0  0  0
  9 25  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  2  0  0  0  0
 29 30  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280804

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
758

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

>  <PUBCHEM_CACTVS_HBOND_DONOR>
8

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSwmAMwDoAABgCIAqBSAAICCAAkIAAIiAFGiMgdNzaGNR6ieWGl4BUPuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-1-benzopyran-4-one

>  <PUBCHEM_IUPAC_NAME>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
OVSQVDMCBVZWGM-QSOFNFLRSA-N

>  <PUBCHEM_XLOGP3_AA>
0.4

>  <PUBCHEM_EXACT_MASS>
464.095476

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H20O12

>  <PUBCHEM_MOLECULAR_WEIGHT>
464.3763

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
207

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.095476

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
33

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
162

>  <PUBCHEM_BONDANNOTATIONS>
16  18  6
19  20  8
19  21  8
17  2  6
21  22  8
22  23  8
22  25  8
23  26  8
24  27  8
24  28  8
25  29  8
26  30  8
27  31  8
28  32  8
29  30  8
13  3  6
31  33  8
32  33  8
14  4  5
15  5  5
7  20  8
7  23  8

$$$$
5280841
  Marvin  02260917012D          

 12 12  0  0  0  0            999 V2000
    2.0930   -0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280841

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
186

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwDoAAAgCIAiDSCAACAAAgIAAIiAAGCMgIJiKCERKAcAAkwBEImYeAwCAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-3-(2-hydroxyphenyl)-2-propenoic acid

>  <PUBCHEM_IUPAC_NAME>
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-3-(2-hydroxyphenyl)acrylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5-

>  <PUBCHEM_NIST_INCHIKEY>
PMOWTIHVNWZYFI-WAYWQWQTSA-N

>  <PUBCHEM_XLOGP3>
1.5

>  <PUBCHEM_EXACT_MASS>
164.047344

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H8O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
164.15802

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C=CC(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)/C=C\C(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
164.047344

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
4

>  <PUBCHEM_BONDANNOTATIONS>
4  5  8
4  6  8
5  7  8
6  9  8
7  10  8
9  10  8

$$$$
5280863
  Marvin  02260917012D          

 21 23  0  0  0  0            999 V2000
    5.2223    0.5077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -1.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.9673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    0.5276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743   -1.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  2  0  0  0  0
  5 15  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280863

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
451

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAAwBoAABgCIAqBSAAICCAAkIAAIiAFGCMgMJzaGNRqCeWCl4BUIuQfI7KzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-4-one

>  <PUBCHEM_IUPAC_NAME>
3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H

>  <PUBCHEM_NIST_INCHIKEY>
IYRMWMYZSQPJKC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.9

>  <PUBCHEM_EXACT_MASS>
286.047738

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H10O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
286.2363

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
107

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.047738

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
126

>  <PUBCHEM_BONDANNOTATIONS>
1  8  8
1  9  8
10  11  8
12  17  8
12  18  8
13  16  8
14  15  8
15  16  8
17  19  8
18  20  8
19  21  8
20  21  8
7  10  8
7  13  8
7  8  8
8  14  8
9  11  8

$$$$
5280886
  Marvin  02260917012D          

 25 25  0  0  1  0            999 V2000
    6.1728   -3.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -1.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0702    1.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365    1.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949   -0.2282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4028   -1.7579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0702   -1.2729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6577   -2.5425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7377   -1.7579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4827   -2.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6181   -1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0702   -0.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051   -2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7847   -0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7847    0.7896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2204   -1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4992    1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4992    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0489   -0.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2137    2.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2642   -0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2137    3.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0927    0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    3.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081    0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  9  2  1  1  0  0  0
 15  3  1  1  0  0  0
  4 25  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  6  0  0  0
  7  9  1  0  0  0  0
  7 12  1  1  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280886

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
432

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAFBIAAQAAUAAFwAAIEAPIwKAOgAAAAAAAAAAAAAAAAAAAAIQADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-5-heptenoic acid

>  <PUBCHEM_IUPAC_NAME>
(Z)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
PXGPLTODNUVGFL-ZWAKLXPCSA-N

>  <PUBCHEM_XLOGP3>
2.7

>  <PUBCHEM_EXACT_MASS>
354.240624

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H34O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
354.48096

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC[C@@H](/C=C/[C@H]1[C@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
98

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.240624

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
8  1  6
9  2  5
15  3  5
6  11  6
7  12  5

$$$$
5280887
  Marvin  02260917012D          

 25 25  0  0  1  0            999 V2000
    6.1727   -3.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5222   -1.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0701    1.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365    1.1308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949   -0.2282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4027   -1.7578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0701   -1.2729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6576   -2.5424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7375   -1.7578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4826   -2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6180   -1.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0701   -0.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050   -2.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7846   -0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2203   -1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7846    0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488   -0.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4990    1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4990    2.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641   -0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    2.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0926    0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    3.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9280    3.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080    0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  9  2  1  6  0  0  0
  3 16  2  0  0  0  0
  4 25  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  6  0  0  0
  7  9  1  0  0  0  0
  7 12  1  1  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280887

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
469

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAICCAAAAgCIAKDSCAAAAAAgAAAICAEAAEgAEBIAAQAAQAAFwAAIAYPIyKAOgAAAAAAAAAAAAAAAAAAAAIQADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxooct-1-enyl]cyclopentyl]-5-heptenoic acid

>  <PUBCHEM_IUPAC_NAME>
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-ketooct-1-enyl]cyclopentyl]hept-5-enoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
LOLJEILMPWPILA-AMFHKTBMSA-N

>  <PUBCHEM_XLOGP3>
2.6

>  <PUBCHEM_EXACT_MASS>
352.224974

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H32O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
352.46508

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(=O)C=CC1C(CC(C1CC=CCCCC(=O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(=O)/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
94.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.224974

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_BONDANNOTATIONS>
8  1  6
9  2  6
6  11  6
7  12  5

$$$$
5280934
  Marvin  02260917012D          

 20 19  0  0  0  0            999 V2000
    2.3645    3.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280934

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
301

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid

>  <PUBCHEM_IUPAC_NAME>
(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-

>  <PUBCHEM_NIST_INCHIKEY>
DTOSIQBPPRVQHS-PDBXOOCHSA-N

>  <PUBCHEM_XLOGP3>
5.9

>  <PUBCHEM_EXACT_MASS>
278.22458

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H30O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
278.4296

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC=CCC=CCCCCCCCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.22458

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
5280961
  Marvin  02260917012D          

 20 22  0  0  0  0            999 V2000
    5.6654    1.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -1.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    1.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  2  0  0  0  0
  4 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280961

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
411

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASgmAIwBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqAcWAl4BUIuYeI7PzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
5,7-dihydroxy-3-(4-hydroxyphenyl)-1-benzopyran-4-one

>  <PUBCHEM_IUPAC_NAME>
5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dihydroxy-3-(4-hydroxyphenyl)chromone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H

>  <PUBCHEM_NIST_INCHIKEY>
TZBJGXHYKVUXJN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.7

>  <PUBCHEM_EXACT_MASS>
270.052823

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H10O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
270.2369

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
87

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.052823

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
24

>  <PUBCHEM_BONDANNOTATIONS>
1  12  8
1  8  8
10  16  8
10  17  8
11  14  8
13  15  8
14  15  8
16  18  8
17  19  8
18  20  8
19  20  8
6  11  8
6  8  8
6  9  8
7  12  8
7  9  8
8  13  8

$$$$
5280972
  Marvin  02260917012D          

 33 36  0  0  1  0            999 V2000
    5.7203    1.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058   -1.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5764    1.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7203   -1.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1627   -1.7407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641   -1.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080    0.7827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6783   -1.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111   -1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2779    1.6163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919   -0.4974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058    0.3503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4347    0.3503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7203    0.7628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0058   -0.4747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2683    0.7914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1722    0.7914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4347   -0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7203   -0.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683   -0.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9197    0.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209    0.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1722   -0.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7515    1.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9197   -0.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209   -0.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6879    0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682    2.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9971    2.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6879   -0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080   -0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4665    0.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4665   -0.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  1  0  0  0
 15  2  1  1  0  0  0
 17  3  1  6  0  0  0
  4 19  2  0  0  0  0
  5 23  1  0  0  0  0
  6 20  2  0  0  0  0
  7 22  2  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
 16 10  1  1  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  6  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 13  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 22  1  0  0  0  0
 17 21  1  0  0  0  0
 17 24  1  1  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 20 26  1  0  0  0  0
 21 25  2  0  0  0  0
 21 27  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  2  0  0  0  0
 27 32  2  0  0  0  0
 30 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280972

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1000

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
7

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAAAAAAAAAAAAyYMEAAAAAAADJAAAAHgAQCAAADXzhmAYyBoNAAgCIAqBSQAICAAAgIAAIiAHOCMkINzKKkTKEcAAnwBEImUfe+veugAABAAAYAADAAAaUADQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z,4S,4aR,5S,5aR,6S,12aS)-2-[amino(hydroxy)methylene]-4-(dimethylamino)-5,6,10,11,12a-pentahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione

>  <PUBCHEM_IUPAC_CAS_NAME>
(2Z,4S,4aR,5S,5aR,6S,12aS)-2-[amino(hydroxy)methylene]-4-(dimethylamino)-5,6,10,11,12a-pentahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione

>  <PUBCHEM_IUPAC_NAME>
(2Z,4S,4aR,5S,5aR,6S,12aS)-2-[amino(hydroxy)methylidene]-4-(dimethylamino)-5,6,10,11,12a-pentahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z,4S,4aR,5S,5aR,6S,12aS)-2-[azanyl(hydroxy)methylidene]-4-(dimethylamino)-5,6,10,11,12a-pentahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z,4S,4aR,5S,5aR,6S,12aS)-2-[amino(hydroxy)methylene]-4-(dimethylamino)-5,6,10,11,12a-pentahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,31-33H,23H2,1-3H3/b20-11-/t12-,13-,14+,17+,21-,22+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
FYDOORKXBWEKQM-GUQPPTOYSA-N

>  <PUBCHEM_XLOGP3>
-0.9

>  <PUBCHEM_EXACT_MASS>
460.14818

>  <PUBCHEM_MOLECULAR_FORMULA>
C22H24N2O9

>  <PUBCHEM_MOLECULAR_WEIGHT>
460.43396

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2C(C3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)N(C)C)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)/C(=C(\N)/O)/C(=O)[C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)N(C)C)O)O

>  <PUBCHEM_CACTVS_TPSA>
202

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
460.14818

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
33

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
168

>  <PUBCHEM_BONDANNOTATIONS>
14  1  5
16  10  5
12  34  5
13  35  5
15  2  5
21  25  8
21  27  8
25  30  8
27  32  8
17  3  6
30  33  8
32  33  8

$$$$
5281607
  Marvin  02260917012D          

 19 21  0  0  0  0            999 V2000
    4.5079    0.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9503   -1.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4202    0.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599   -0.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073   -0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281607

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
384

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAAwBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqCeWCl4BUIuQeI7KzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dihydroxy-2-phenyl-chromen-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
5,7-dihydroxy-2-phenyl-1-benzopyran-4-one

>  <PUBCHEM_IUPAC_NAME>
5,7-dihydroxy-2-phenylchromen-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,7-dihydroxy-2-phenyl-chromen-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dihydroxy-2-phenyl-chromone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H

>  <PUBCHEM_NIST_INCHIKEY>
RTIXKCRFFJGDFG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.1

>  <PUBCHEM_EXACT_MASS>
254.057909

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H10O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
254.2375

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O

>  <PUBCHEM_CACTVS_TPSA>
66.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.057909

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
12

>  <PUBCHEM_BONDANNOTATIONS>
1  6  8
1  7  8
10  14  8
12  13  8
13  14  8
15  17  8
16  18  8
17  19  8
18  19  8
5  10  8
5  6  8
5  8  8
6  12  8
7  11  8
8  11  8
9  15  8
9  16  8

$$$$
5281654
  Marvin  02260917012D          

 23 25  0  0  0  0            999 V2000
    5.6654    0.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -2.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 20  1  0  0  0  0
  4 23  1  0  0  0  0
  5 13  2  0  0  0  0
  6 18  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281654

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
503

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAICCAAkIAAIiAFGiMgNJzaGNRqCeWOl4BULuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromen-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyran-4-one

>  <PUBCHEM_IUPAC_NAME>
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromen-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3

>  <PUBCHEM_NIST_INCHIKEY>
IZQSVPBOUDKVDZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.9

>  <PUBCHEM_EXACT_MASS>
316.058303

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H12O7

>  <PUBCHEM_MOLECULAR_WEIGHT>
316.26228

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
117

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.058303

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
174

>  <PUBCHEM_BONDANNOTATIONS>
1  10  8
1  9  8
10  15  8
11  16  8
11  17  8
12  13  8
14  19  8
15  18  8
16  20  8
17  21  8
18  19  8
20  22  8
21  22  8
8  10  8
8  13  8
8  14  8
9  12  8

$$$$
5281672
  Marvin  02260917012D          

 23 25  0  0  0  0            999 V2000
    5.2223    0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -2.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743   -1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  2  0  0  0  0
  5 19  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281672

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
506

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwPAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAAwBoAABgCIAqBSAAICCAAkIAAAiAFGiMgNJzaGNRqCeWGl4BUJuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyran-4-one

>  <PUBCHEM_IUPAC_NAME>
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H

>  <PUBCHEM_NIST_INCHIKEY>
IKMDFBPHZNJCSN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.2

>  <PUBCHEM_EXACT_MASS>
318.037567

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H10O8

>  <PUBCHEM_MOLECULAR_WEIGHT>
318.2351

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
148

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.037567

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
516

>  <PUBCHEM_BONDANNOTATIONS>
1  10  8
1  11  8
10  13  8
11  16  8
12  17  8
12  18  8
13  14  8
15  20  8
16  19  8
17  22  8
18  21  8
19  20  8
21  23  8
22  23  8
9  11  8
9  14  8
9  15  8

$$$$
5281701
  Marvin  02260917012D          

 22 24  0  0  0  0            999 V2000
    5.6654    0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -0.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  2  0  0  0  0
  4 18  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281701

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
465

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAAwBoAABgCIAqBSAAACCAAkIAAAiAEGiMgNJzaGNRqCeWGl4BUJuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyran-4-one

>  <PUBCHEM_IUPAC_NAME>
5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H

>  <PUBCHEM_NIST_INCHIKEY>
ARSRJFRKVXALTF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1

>  <PUBCHEM_EXACT_MASS>
302.042653

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H10O7

>  <PUBCHEM_MOLECULAR_WEIGHT>
302.2357

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C=C(C(=C1O)O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=C(C(=C1O)O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O

>  <PUBCHEM_CACTVS_TPSA>
128

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.042653

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
195

>  <PUBCHEM_BONDANNOTATIONS>
1  10  8
1  9  8
10  15  8
11  16  8
11  17  8
12  13  8
14  19  8
15  18  8
16  21  8
17  20  8
18  19  8
20  22  8
21  22  8
8  10  8
8  12  8
8  14  8
9  13  8

$$$$
5281708
  Marvin  02260917012D          

 19 21  0  0  0  0            999 V2000
    5.6654    1.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    1.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  2  0  0  0  0
  3 15  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281708

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
382

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASgmAIwBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqAcWAl4BUIuYeI7PzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
7-hydroxy-3-(4-hydroxyphenyl)-1-benzopyran-4-one

>  <PUBCHEM_IUPAC_NAME>
7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-hydroxy-3-(4-hydroxyphenyl)chromone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H

>  <PUBCHEM_NIST_INCHIKEY>
ZQSIJRDFPHDXIC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.5

>  <PUBCHEM_EXACT_MASS>
254.057909

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H10O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
254.2375

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O

>  <PUBCHEM_CACTVS_TPSA>
66.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.057909

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
10

>  <PUBCHEM_BONDANNOTATIONS>
1  10  8
1  7  8
11  16  8
12  15  8
13  17  8
14  18  8
15  16  8
17  19  8
18  19  8
5  11  8
5  7  8
5  8  8
6  10  8
6  8  8
7  12  8
9  13  8
9  14  8

$$$$
5281804
  Marvin  02260917012D          

 21 23  0  0  0  0            999 V2000
    5.6654    1.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    1.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -1.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    1.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    0.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5745    1.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  2  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  2  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281804

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
424

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqAcWAl4BUIuYeI7PzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-chromen-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-1-benzopyran-4-one

>  <PUBCHEM_IUPAC_NAME>
5-hydroxy-3-(4-hydroxyphenyl)-7-methoxychromen-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-chromen-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-chromone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3

>  <PUBCHEM_NIST_INCHIKEY>
KQMVAGISDHMXJJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3

>  <PUBCHEM_EXACT_MASS>
284.068473

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H12O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
284.26348

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O

>  <PUBCHEM_CACTVS_TPSA>
76

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.068473

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
10

>  <PUBCHEM_BONDANNOTATIONS>
1  13  8
1  8  8
10  16  8
10  17  8
11  15  8
12  14  8
14  15  8
16  18  8
17  19  8
18  20  8
19  20  8
6  11  8
6  8  8
6  9  8
7  13  8
7  9  8
8  12  8

$$$$
5281855
  Marvin  02260917012D          

 22 25  0  0  0  0            999 V2000
    2.3742   -0.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3003    0.4402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702   -2.0501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222    2.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802   -2.8898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802    2.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6568    0.8372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0161   -0.8397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091   -0.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091    0.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917    0.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496   -0.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917   -0.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496    0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906   -1.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183    1.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906    1.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183   -1.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742    0.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3003   -0.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7965   -2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7965    2.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 19  2  0  0  0  0
  8 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 17  2  0  0  0  0
 11 19  1  0  0  0  0
 12 18  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281855

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
475

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwPAAAAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAACRQAAAGgAACAAADASAmAAwDoAABgCIAiDSCAACCAAkIAAAiAEGiMgNJzKGNBqCeyOlwBULuYfK7PzOoAABCAAYQABAAAIQADCAAAAAAAAAAA==

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H

>  <PUBCHEM_NIST_INCHIKEY>
AFSDNFLWKVMVRB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.1

>  <PUBCHEM_EXACT_MASS>
302.006267

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H6O8

>  <PUBCHEM_MOLECULAR_WEIGHT>
302.19264

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
134

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.006267

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
127

>  <PUBCHEM_BONDANNOTATIONS>
1  13  8
1  19  8
10  11  8
10  14  8
11  17  8
11  19  8
12  18  8
12  20  8
13  15  8
14  16  8
15  21  8
16  22  8
17  22  8
18  21  8
2  14  8
2  20  8
9  10  8
9  12  8
9  13  8

$$$$
5281953
  Marvin  02260917012D          

 25 27  0  0  0  0            999 V2000
    5.2223    0.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -2.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -2.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    0.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743   -1.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    0.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -0.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 19  1  0  0  0  0
  3 24  1  0  0  0  0
  4 20  1  0  0  0  0
  4 25  1  0  0  0  0
  5 17  1  0  0  0  0
  6 14  2  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 17 23  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281953

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
533

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAICCAAkIAAAiAFGiMgNJzaGNRqCeWOl4BULuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)chromen-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyran-4-one

>  <PUBCHEM_IUPAC_NAME>
3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)chromen-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)chromone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3

>  <PUBCHEM_NIST_INCHIKEY>
UZMAPBJVXOGOFT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.8

>  <PUBCHEM_EXACT_MASS>
346.068867

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H14O8

>  <PUBCHEM_MOLECULAR_WEIGHT>
346.28826

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
126

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.068867

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
126

>  <PUBCHEM_BONDANNOTATIONS>
1  12  8
1  9  8
10  15  8
10  16  8
11  12  8
11  14  8
11  17  8
12  18  8
13  14  8
15  20  8
16  19  8
17  23  8
18  22  8
19  21  8
20  21  8
22  23  8
9  13  8

$$$$
5281969
  Marvin  02260917012D          

 25 24  0  0  0  0            999 V2000
    5.9370    1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.7779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 25  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 25  1  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281969

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
408

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACADhgAYCAALAAgCIACFSEAAAAAAgAAAICIEIAAgCEBIAgQAEAAAAlgCYAAMYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide

>  <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide

>  <PUBCHEM_IUPAC_NAME>
(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15-

>  <PUBCHEM_NIST_INCHIKEY>
LGEQQWMQCRIYKG-DOFZRALJSA-N

>  <PUBCHEM_XLOGP3_AA>
5.4

>  <PUBCHEM_EXACT_MASS>
347.282429

>  <PUBCHEM_MOLECULAR_FORMULA>
C22H37NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
347.53468

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO

>  <PUBCHEM_CACTVS_TPSA>
49.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.282429

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

$$$$
5282106
  Marvin  02260917012D          

 30 30  0  0  0  0            999 V2000
    4.9509    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    5.0780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    4.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958   -4.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814   -4.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103   -4.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -4.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -3.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248   -4.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -4.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2393   -4.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -4.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -4.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9538   -4.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    4.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 28  1  0  0  0  0
  3 30  1  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5282106

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
438

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADATBmAQyBoLAAgCIAiFSEAACAAAgIAAIiIEOiIgJJjKCkROEcAEk1hGJmAeY2LKOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadec-9-enamide

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]-9-octadecenamide

>  <PUBCHEM_IUPAC_NAME>
(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadec-9-enamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadec-9-enamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadec-9-enamide

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h9-10,18-19,22,28-29H,2-8,11-17,20-21H2,1H3,(H,27,30)/b10-9-

>  <PUBCHEM_NIST_INCHIKEY>
QQBPLXNESPTPNU-KTKRTIGZSA-N

>  <PUBCHEM_XLOGP3_AA>
8.3

>  <PUBCHEM_EXACT_MASS>
417.324294

>  <PUBCHEM_MOLECULAR_FORMULA>
C26H43NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
417.62452

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O

>  <PUBCHEM_CACTVS_TPSA>
69.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
417.324294

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
30

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
36

>  <PUBCHEM_BONDANNOTATIONS>
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8

$$$$
5282154
  Marvin  02260917012D          

 24 26  0  0  0  0            999 V2000
    5.2223    0.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -2.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -2.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    0.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743   -1.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    0.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -0.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 19  1  0  0  0  0
  3 24  1  0  0  0  0
  4 15  1  0  0  0  0
  5 14  2  0  0  0  0
  6 20  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 18  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5282154

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
532

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAICCAAkIAAAiAFGiMgNJzaGNRqCeWOl4BULuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4-dihydroxy-5-methoxy-phenyl)-3,5,7-trihydroxy-chromen-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-1-benzopyran-4-one

>  <PUBCHEM_IUPAC_NAME>
2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxychromen-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3,4-dihydroxy-5-methoxy-phenyl)-3,5,7-trihydroxy-chromen-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dihydroxy-5-methoxy-phenyl)-3,5,7-trihydroxy-chromone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C16H12O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,17-20,22H,1H3

>  <PUBCHEM_NIST_INCHIKEY>
CFYMYCCYMJIYAB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.5

>  <PUBCHEM_EXACT_MASS>
332.053217

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H12O8

>  <PUBCHEM_MOLECULAR_WEIGHT>
332.26168

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
137

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.053217

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
435

>  <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  9  8
10  11  8
10  14  8
10  15  8
11  18  8
12  16  8
12  17  8
13  14  8
15  21  8
16  19  8
17  22  8
18  20  8
19  23  8
20  21  8
22  23  8
9  13  8

$$$$
5282707
  Marvin  02260917012D          

  8  7  0  0  0  0            999 V2000
    2.0930   -0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5282707

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
94.7

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAAAAEgABAAAAQAAEAAAgAAIEYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-hex-2-enoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-hexenoic acid

>  <PUBCHEM_IUPAC_NAME>
(E)-hex-2-enoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-hex-2-enoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-hex-2-enoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+

>  <PUBCHEM_NIST_INCHIKEY>
NIONDZDPPYHYKY-SNAWJCMRSA-N

>  <PUBCHEM_XLOGP3_AA>
1.6

>  <PUBCHEM_EXACT_MASS>
114.06808

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H10O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
114.1424

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC=CC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC/C=C/C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
114.06808

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
5282768
  Marvin  02260917012D          

 22 21  0  0  0  0            999 V2000
    2.0930   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5282768

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
258

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-icos-11-enoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-11-icosenoic acid

>  <PUBCHEM_IUPAC_NAME>
(Z)-icos-11-enoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-icos-11-enoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
gondoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9-

>  <PUBCHEM_NIST_INCHIKEY>
BITHHVVYSMSWAG-KTKRTIGZSA-N

>  <PUBCHEM_XLOGP3>
7.6

>  <PUBCHEM_EXACT_MASS>
310.28718

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H38O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
310.51452

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCCCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C\CCCCCCCCCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.28718

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
5283468
  Marvin  02260917012D          

 25 24  0  0  1  0            999 V2000
    4.9509   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2393    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2393    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9538    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 22  2  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5283468

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
315

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgBEBIAAQACQAAFgAALAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-dihydroxypropyl (Z)-octadec-9-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-9-octadecenoic acid 2,3-dihydroxypropyl ester

>  <PUBCHEM_IUPAC_NAME>
2,3-dihydroxypropyl (Z)-octadec-9-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-dihydroxypropyl (Z)-octadec-9-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-octadec-9-enoic acid glyceryl ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-

>  <PUBCHEM_NIST_INCHIKEY>
RZRNAYUHWVFMIP-KTKRTIGZSA-N

>  <PUBCHEM_XLOGP3>
6.5

>  <PUBCHEM_EXACT_MASS>
356.29266

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H40O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
356.5399

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O

>  <PUBCHEM_CACTVS_TPSA>
66.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.29266

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
24  3  3

$$$$
5283772
  Marvin  02260917012D          

 29 31  0  0  1  0            999 V2000
    4.5080   -3.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2886    1.2030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080    0.1266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7701    0.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    1.9872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5080    1.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    2.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    2.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158    3.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6721    3.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1211    4.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    4.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.5859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -3.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 26  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  1  0  0  0
  3  5  1  1  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  1  0  0  0
  5  6  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  6  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 29  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5283772

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
664

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAiRAAAAAAAAEQAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgIEAIAAQAAQAAEwAAIgAOAgMAPgAAAAAAAAAAAAAAAAAAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S)-3-[(E)-2-[(1R,3aR,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]-1-methyl-vinyl]-4-methyl-cyclohex-3-en-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(1S)-3-[(E)-2-[(1R,3aR,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]-1-methylvinyl]-4-methyl-1-cyclohex-3-enol

>  <PUBCHEM_IUPAC_NAME>
(1S)-3-[(E)-1-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]prop-1-en-2-yl]-4-methylcyclohex-3-en-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S)-3-[(E)-1-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]prop-1-en-2-yl]-4-methyl-cyclohex-3-en-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S)-3-[(E)-2-[(1R,3aR,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]-1-methyl-vinyl]-4-methyl-cyclohex-3-en-1-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C28H46O/c1-19(2)9-7-10-21(4)26-14-15-27-23(11-8-16-28(26,27)6)17-22(5)25-18-24(29)13-12-20(25)3/h11,17,19,21,24,26-27,29H,7-10,12-16,18H2,1-6H3/b22-17+/t21-,24+,26-,27+,28-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
LSMNSOVKLBDZMU-DUVJLZCRSA-N

>  <PUBCHEM_XLOGP3_AA>
8.3

>  <PUBCHEM_EXACT_MASS>
398.354866

>  <PUBCHEM_MOLECULAR_FORMULA>
C28H46O

>  <PUBCHEM_MOLECULAR_WEIGHT>
398.66424

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(CC(CC1)O)C(=CC2=CCCC3(C2CCC3C(C)CCCC(C)C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C[C@H](CC1)O)/C(=C/C2=CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C)/C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.354866

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
29

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
26  1  5
2  9  5
3  30  6
4  31  6
8  14  6

$$$$
5284421
  Marvin  02260917012D          

 21 20  0  0  0  0            999 V2000
    8.7949    3.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    1.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5284421

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
279

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAAAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (9Z,12Z)-octadeca-9,12-dienoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(9Z,12Z)-octadeca-9,12-dienoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME>
methyl (9Z,12Z)-octadeca-9,12-dienoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (9Z,12Z)-octadeca-9,12-dienoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9Z,12Z)-octadeca-9,12-dienoic acid methyl ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10-

>  <PUBCHEM_NIST_INCHIKEY>
WTTJVINHCBCLGX-NQLNTKRDSA-N

>  <PUBCHEM_XLOGP3_AA>
6.9

>  <PUBCHEM_EXACT_MASS>
294.25588

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H34O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
294.47206

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.25588

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
5288268
  Marvin  02260917012D          

  7  7  0  0  0  0            999 V2000
    3.1023   -0.6348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544   -0.4049    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4348   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897    0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  CHG  1   2  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
5288268

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
63.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAAAAAACASAkAAyDIAABECIAKDSCAACCAAkIAAIiAEGCMgcJjKENRqCGSCkwBEMqYbKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methylfuran-2-olate

>  <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-2-furanolate

>  <PUBCHEM_IUPAC_NAME>
5-methylfuran-2-olate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methylfuran-2-olate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methylfuran-2-olate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2-3,6H,1H3/p-1

>  <PUBCHEM_NIST_INCHIKEY>
FNEJQOIAGPBETK-UHFFFAOYSA-M

>  <PUBCHEM_XLOGP3>
1.5

>  <PUBCHEM_EXACT_MASS>
97.028954

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H5O2-

>  <PUBCHEM_MOLECULAR_WEIGHT>
97.092

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(O1)[O-]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(O1)[O-]

>  <PUBCHEM_CACTVS_TPSA>
36.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
97.028954

>  <PUBCHEM_TOTAL_CHARGE>
-1

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
1  3  8
1  7  8
3  4  8
4  6  8
6  7  8

$$$$
5288725
  Marvin  02260917012D          

  7  6  0  0  1  0            999 V2000
    4.5080   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  4  3  1  6  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5288725

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
72.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCALAAgAIAACQCAAAAAAAAAAAAIGIAAACAAAAACAAQAAAEAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-(methylamino)propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-(methylamino)propanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-(methylamino)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-(methylamino)propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-(methylamino)propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
GDFAOVXKHJXLEI-VKHMYHEASA-N

>  <PUBCHEM_XLOGP3_AA>
-2.5

>  <PUBCHEM_EXACT_MASS>
103.063329

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H9NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
103.11976

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)O)NC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)O)NC

>  <PUBCHEM_CACTVS_TPSA>
49.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
103.063329

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
4  3  6

$$$$
5315131
  Marvin  02260917012D          

 21 22  0  0  1  0            999 V2000
    5.6850   -2.5754    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1496   -0.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847   -1.9942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301   -0.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001   -1.9079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533    0.7678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3524   -2.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1700   -3.2428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0176   -3.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    3.2428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    0.7678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    2.0053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697   -1.3268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8147   -0.5421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8947   -1.3268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4822   -0.0572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3796   -1.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    1.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966    1.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966    2.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    2.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
 13  3  1  6  0  0  0
 14  4  1  6  0  0  0
  5 17  1  0  0  0  0
  6 18  2  0  0  0  0
 10 21  2  0  0  0  0
 16 11  1  1  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 18  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  1  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5315131

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
517

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzPAIAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCCAACBThgAYBAAPABxCIQCFWUICAAAAAAgAIAAAIAECDEAIAgAAOQAAPFyITAMDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
[(2S,3R,4S,5S)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2S,3R,4S,5S)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
DJJCXFVJDGTHFX-PSQAKQOGSA-N

>  <PUBCHEM_XLOGP3>
-3.6

>  <PUBCHEM_EXACT_MASS>
324.035867

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H13N2O9P

>  <PUBCHEM_MOLECULAR_WEIGHT>
324.181281

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN(C(=O)NC1=O)[C@@H]2[C@H]([C@H]([C@@H](O2)COP(=O)(O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
166

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
324.035867

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
16  11  5
11  18  8
11  19  8
12  18  8
12  21  8
15  17  5
19  20  8
20  21  8
13  3  6
14  4  6

$$$$
5318042
  Marvin  02260917012D          

  7  6  0  0  0  0            999 V2000
    2.0930   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5318042

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
48.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAAAgCAACBCAAAAAAAgAAAICAAAAAgAFAAAAQAAEAAAgAAIEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-hex-2-en-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-hexen-1-ol

>  <PUBCHEM_IUPAC_NAME>
(E)-hex-2-en-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-hex-2-en-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-hex-2-en-1-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4+

>  <PUBCHEM_NIST_INCHIKEY>
ZCHHRLHTBGRGOT-SNAWJCMRSA-N

>  <PUBCHEM_XLOGP3_AA>
1.4

>  <PUBCHEM_EXACT_MASS>
100.088815

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O

>  <PUBCHEM_MOLECULAR_WEIGHT>
100.15888

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC=CCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC/C=C/CO

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
100.088815

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
5318532
  Marvin  02260917012D          

 13 12  0  0  1  0            999 V2000
    4.2365    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  2  0  0  0  0
  5 13  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  6  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5318532

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
233

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAIACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAADLJgAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2S)-1-hydroxypropane-1,2,3-tricarboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(1R,2S)-1-hydroxypropane-1,2,3-tricarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
(1R,2S)-1-hydroxypropane-1,2,3-tricarboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2S)-1-hydroxypropane-1,2,3-tricarboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2S)-1-hydroxypropane-1,2,3-tricarboxylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
ODBLHEXUDAPZAU-ZAFYKAAXSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.8

>  <PUBCHEM_EXACT_MASS>
192.027003

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H8O7

>  <PUBCHEM_MOLECULAR_WEIGHT>
192.12352

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(=O)O)O)C(=O)O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]([C@H](C(=O)O)O)C(=O)O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
132

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
192.027003

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
9  1  5
8  10  5

$$$$
5318644
  Marvin  02260917012D          

 34 37  0  0  1  0            999 V2000
    4.9509   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -1.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5779    1.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.3472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -2.7597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -1.5222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509   -2.3472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.1096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -2.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174   -0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17  2  1  6  0  0  0
  2 19  1  0  0  0  0
 13  3  1  6  0  0  0
 14  4  1  6  0  0  0
 15  5  1  1  0  0  0
  6 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  8 21  2  0  0  0  0
  9 25  1  0  0  0  0
 10 31  1  0  0  0  0
 10 34  1  0  0  0  0
 11 30  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  2  0  0  0  0
 29 30  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5318644

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
773

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

>  <PUBCHEM_CACTVS_HBOND_DONOR>
7

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAICCAAkIAAIiAFGiMgdNzaGNR6ieWOl4BUPuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-1-benzopyran-4-one

>  <PUBCHEM_IUPAC_NAME>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16+,18+,19-,22+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
CQLRUIIRRZYHHS-UVHBULKNSA-N

>  <PUBCHEM_XLOGP3_AA>
0.7

>  <PUBCHEM_EXACT_MASS>
478.111126

>  <PUBCHEM_MOLECULAR_FORMULA>
C22H22O12

>  <PUBCHEM_MOLECULAR_WEIGHT>
478.40288

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
196

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
478.111126

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
34

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
69

>  <PUBCHEM_BONDANNOTATIONS>
16  18  6
19  20  8
19  21  8
17  2  6
21  22  8
22  23  8
22  25  8
23  26  8
24  27  8
24  28  8
25  29  8
26  30  8
27  31  8
28  32  8
29  30  8
13  3  6
31  33  8
32  33  8
14  4  6
15  5  5
7  20  8
7  23  8

$$$$
5319879
  Marvin  02260917012D          

 25 24  0  0  0  0            999 V2000
    4.2365   -1.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248    3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2393    3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 22  2  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5319879

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
311

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgBEBIAAQACQAAFgAALAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-hydroxy-1-(hydroxymethyl)ethyl] (Z)-octadec-9-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-9-octadecenoic acid [2-hydroxy-1-(hydroxymethyl)ethyl] ester

>  <PUBCHEM_IUPAC_NAME>
1,3-dihydroxypropan-2-yl (Z)-octadec-9-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-dihydroxypropan-2-yl (Z)-octadec-9-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-octadec-9-enoic acid (2-hydroxy-1-methylol-ethyl) ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-

>  <PUBCHEM_NIST_INCHIKEY>
UPWGQKDVAURUGE-KTKRTIGZSA-N

>  <PUBCHEM_XLOGP3_AA>
6.3

>  <PUBCHEM_EXACT_MASS>
356.29266

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H40O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
356.5399

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OC(CO)CO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO

>  <PUBCHEM_CACTVS_TPSA>
66.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.29266

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
5320547
  Marvin  02260917012D          

 21 20  0  0  1  0            999 V2000
   12.3674    0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5320547

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
255

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAEAAAgAAIEAMAgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-3,7,11,15-tetramethylhexadec-2-en-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-3,7,11,15-tetramethyl-2-hexadecen-1-ol

>  <PUBCHEM_IUPAC_NAME>
(Z)-3,7,11,15-tetramethylhexadec-2-en-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-3,7,11,15-tetramethylhexadec-2-en-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-3,7,11,15-tetramethylhexadec-2-en-1-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15-

>  <PUBCHEM_NIST_INCHIKEY>
BOTWFXYSPFMFNR-HKWRFOASSA-N

>  <PUBCHEM_XLOGP3_AA>
8.2

>  <PUBCHEM_EXACT_MASS>
296.307916

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H40O

>  <PUBCHEM_MOLECULAR_WEIGHT>
296.531

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(=CCO)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)CCCC(C)CCC/C(=C\CO)/C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.307916

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
2  11  3
4  13  3

$$$$
5321342
  Marvin  02260917012D          

 30 33  0  0  1  0            999 V2000
    2.0920   -3.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414   -0.5011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5414   -1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269   -1.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220   -0.2497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269   -0.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617   -1.7443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3220   -1.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8036   -0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5784    0.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -2.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -3.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681   -0.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -1.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -2.6096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0274    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6420    1.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4493    1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    2.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0002    1.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5128    2.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1546    3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8075    1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  1  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
 12 17  1  0  0  0  0
 13 20  1  0  0  0  0
 13 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5321342

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
634

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGCIAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,10R,13R,17R)-17-(4-ethyl-1,5-dimethyl-hexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(3S,10R,13R,17R)-17-(4-ethyl-1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_NAME>
(3S,10R,13R,17R)-17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,10R,13R,17R)-17-(5-ethyl-6-methyl-heptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,10R,13R,17R)-17-(4-ethyl-1,5-dimethyl-hexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20?,21?,23-,24?,25+,26?,27?,28-,29+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
KZJWDPNRJALLNS-LRWZISJQSA-N

>  <PUBCHEM_XLOGP3_AA>
9.3

>  <PUBCHEM_EXACT_MASS>
414.386166

>  <PUBCHEM_MOLECULAR_FORMULA>
C29H50O

>  <PUBCHEM_MOLECULAR_WEIGHT>
414.7067

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CCC(C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.386166

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
30

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
22  1  5
13  23  3
2  14  5
25  24  3
3  31  3
4  12  3
5  33  3
6  13  5
8  18  5

$$$$
5321515
  Marvin  02260917012D          

 30 33  0  0  1  0            999 V2000
    2.0920   -3.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414   -0.5011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5414   -1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269   -1.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220   -0.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269   -0.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617   -1.7443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3220   -1.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8036   -0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -2.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5784    0.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -3.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681   -0.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -1.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -2.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0274    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6420    1.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4493    1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    2.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0002    1.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5128    2.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1546    3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8075    1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
 12 17  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5321515

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
674

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGCIAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAICAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(10R,13R)-17-[(E)-4-ethyl-1,5-dimethyl-hex-2-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(10R,13R)-17-[(E)-4-ethyl-1,5-dimethylhex-2-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_NAME>
(10R,13R)-17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(10R,13R)-17-[(E)-5-ethyl-6-methyl-hept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(10R,13R)-17-[(E)-4-ethyl-1,5-dimethyl-hex-2-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20?,21?,23?,24?,25?,26?,27?,28-,29+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
HCXVJBMSMIARIN-JQSSNMPVSA-N

>  <PUBCHEM_XLOGP3_AA>
8.6

>  <PUBCHEM_EXACT_MASS>
412.370516

>  <PUBCHEM_MOLECULAR_FORMULA>
C29H48O

>  <PUBCHEM_MOLECULAR_WEIGHT>
412.69082

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(/C=C/C(C)C1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CCC(C4)O)C)C)C(C)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.370516

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
30

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
21  1  3
15  22  3
2  13  5
25  24  3
3  9  3
4  12  3
5  10  3
6  11  3
8  18  5

$$$$
5326566
  Marvin  02260917012D          

 18 20  0  0  0  0            999 V2000
    6.0045   -1.5217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4744    1.0016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5621   -0.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5621    0.9817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0141    1.0103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7616   -0.2729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477   -0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628    0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628   -0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1103   -0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1103    1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0141   -0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -0.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7616    0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 18  2  0  0  0  0
  3  7  1  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  2  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5326566

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
386

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACx8AAAHgAQAAAADAiBngAz8LLIEACoAydydACCgC0nEiABmCGwdNiIYOrA0bGUIIhohSLIyGcQgIAOiAAAQAAQACAQAACAACAAQAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
7,8-dimethyl-1H-benzo[g]pteridine-2,4-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
7,8-dimethyl-1H-benzo[g]pteridine-2,4-dione

>  <PUBCHEM_IUPAC_NAME>
7,8-dimethyl-1H-benzo[g]pteridine-2,4-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7,8-dimethyl-1H-benzo[g]pteridine-2,4-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7,8-dimethyl-1H-benzo[g]pteridine-2,4-quinone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)

>  <PUBCHEM_NIST_INCHIKEY>
ZJTJUVIJVLLGSP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.1

>  <PUBCHEM_EXACT_MASS>
242.080376

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H10N4O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
242.2334

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3

>  <PUBCHEM_CACTVS_TPSA>
84

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
242.080376

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
9

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
13  14  8
13  15  8
3  13  8
3  7  8
4  14  8
4  8  8
5  14  8
5  18  8
6  15  8
6  18  8
7  11  8
7  8  8
8  12  8
9  10  8
9  12  8

$$$$
5351896
  Marvin  02260917012D          

 10  9  0  0  0  0            999 V2000
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5351896

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
141

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAAACAAAAgCIACDSCAAAAAAgAAAICAEAAAgAAAAAAQAAQAAAQAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-hex-3-enedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-hexenedioic acid

>  <PUBCHEM_IUPAC_NAME>
(E)-hex-3-enedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-hex-3-enedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-hex-3-enedioic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+

>  <PUBCHEM_NIST_INCHIKEY>
YHGNXQAFNHCBTK-OWOJBTEDSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.1

>  <PUBCHEM_EXACT_MASS>
144.042259

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H8O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
144.12532

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C=CCC(=O)O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(/C=C/CC(=O)O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
74.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
144.042259

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
5353527
  Marvin  02260917012D          

 28 30  0  0  1  0            999 V2000
    4.5080   -3.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886    1.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701    0.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    1.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    2.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    2.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158    3.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6721    3.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    4.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1211    4.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 11 12  1  0  0  0  0
 13 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  2  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5353527

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
610

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAGAAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgIEAIAAQAAQAAEwAAIgAOAwMAPgAAAAAAAAAAAAAAAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3E)-3-[(2E)-2-[1-(1,5-dimethylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol

>  <PUBCHEM_IUPAC_CAS_NAME>
(3E)-3-[(2E)-2-[1-(1,5-dimethylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylenecyclohexanol

>  <PUBCHEM_IUPAC_NAME>
(3E)-3-[(2E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3E)-3-[(2E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3E)-3-[(2E)-2-[1-(1,5-dimethylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13+

>  <PUBCHEM_NIST_INCHIKEY>
QYSXJUFSXHHAJI-FWSOMWAYSA-N

>  <PUBCHEM_XLOGP3_AA>
7.9

>  <PUBCHEM_EXACT_MASS>
384.339216

>  <PUBCHEM_MOLECULAR_FORMULA>
C27H44O

>  <PUBCHEM_MOLECULAR_WEIGHT>
384.63766

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC\2C1(CCC/C2=C\C=C\3/CC(CCC3=C)O)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.339216

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
25  1  3
2  10  3
3  5  3
4  6  3
8  14  3

$$$$
5356634
  Marvin  02260917012D          

 30 33  0  0  1  0            999 V2000
    1.6500   -3.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994   -0.5011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0994   -1.3261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -1.7386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6704   -1.3261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9196   -1.7443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8800   -0.2497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -0.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704   -0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -2.6036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8800   -1.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3615   -0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6573   -3.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994    0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363    0.5344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9260   -0.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -3.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -1.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -2.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5853    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9436    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1998    1.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0071    1.6589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2634    2.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5581    1.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0707    2.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7125    3.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3654    1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  1  0  0  0
  3  4  1  0  0  0  0
  3 11  1  1  0  0  0
  4  5  1  0  0  0  0
  4 12  1  6  0  0  0
  5  6  1  0  0  0  0
  5  9  1  1  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  1  0  0  0
  7 13  1  1  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  6  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 20  1  0  0  0  0
 17 22  1  6  0  0  0
 17 23  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5356634

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
661

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAACIAKBSAAAAAAAgAAAICAEAAAgAABIAAQAAAAAAgAAIAAMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(5R,8R,9S,10S,13R,14S,17R)-17-[(E,1R,4S)-4-ethyl-1,5-dimethyl-hex-2-enyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(5R,8R,9S,10S,13R,14S,17R)-17-[(E,1R,4S)-4-ethyl-1,5-dimethylhex-2-enyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_NAME>
(5R,8R,9S,10S,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5R,8R,9S,10S,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methyl-hept-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5R,8R,9S,10S,13R,14S,17R)-17-[(E,1R,4S)-4-ethyl-1,5-dimethyl-hex-2-enyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,19-22,24-27H,7,10-18H2,1-6H3/b9-8+/t20-,21-,22-,24+,25-,26+,27+,28+,29-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
RTLUSWHIKFIQFU-DALQDKCESA-N

>  <PUBCHEM_XLOGP3_AA>
9

>  <PUBCHEM_EXACT_MASS>
412.370516

>  <PUBCHEM_MOLECULAR_FORMULA>
C29H48O

>  <PUBCHEM_MOLECULAR_WEIGHT>
412.69082

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C=CC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C)C(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C)C(C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.370516

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
30

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
10  39  5
17  22  6
2  16  5
25  27  6
3  31  6
4  32  5
5  33  6
6  18  5
7  34  6

$$$$
5356793
  Marvin  02260917012D          

 10  9  0  0  0  0            999 V2000
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5356793

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
168

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAAACAAAAgCIACDSCAAAAAAAAAAICAAAAEAIBAAAAQAAEAAAAAAAkYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,4E)-hexa-2,4-dienedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2E,4E)-hexa-2,4-dienedioic acid

>  <PUBCHEM_IUPAC_NAME>
(2E,4E)-hexa-2,4-dienedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,4E)-hexa-2,4-dienedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,4E)-hexa-2,4-dienedioic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1+,4-2+

>  <PUBCHEM_NIST_INCHIKEY>
TXXHDPDFNKHHGW-ZPUQHVIOSA-N

>  <PUBCHEM_XLOGP3_AA>
0.2

>  <PUBCHEM_EXACT_MASS>
142.026609

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H6O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
142.10944

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(=CC(=O)O)C=CC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(=C/C(=O)O)\C=C\C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
74.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
142.026609

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
5364509
  Marvin  02260917012D          

 21 20  0  0  0  0            999 V2000
    2.3645   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5364509

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
246

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAAAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (Z)-octadec-9-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-9-octadecenoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME>
methyl (Z)-octadec-9-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (Z)-octadec-9-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-octadec-9-enoic acid methyl ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10-

>  <PUBCHEM_NIST_INCHIKEY>
QYDYPVFESGNLHU-KHPPLWFESA-N

>  <PUBCHEM_XLOGP3_AA>
7.6

>  <PUBCHEM_EXACT_MASS>
296.27153

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H36O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
296.48794

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.27153

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
5365927
  Marvin  02260917012D          

 20 19  0  0  0  0            999 V2000
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5365927

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
363

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAADACAAAACAAAAAACAAiBCAAAAAAAgAAAICAAAAAgIAAIAAQAAAAAAgAAIgAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(6E,8E,10E)-2,6,11,15-tetramethylhexadeca-2,6,8,10,14-pentaene

>  <PUBCHEM_IUPAC_CAS_NAME>
(6E,8E,10E)-2,6,11,15-tetramethylhexadeca-2,6,8,10,14-pentaene

>  <PUBCHEM_IUPAC_NAME>
(6E,8E,10E)-2,6,11,15-tetramethylhexadeca-2,6,8,10,14-pentaene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6E,8E,10E)-2,6,11,15-tetramethylhexadeca-2,6,8,10,14-pentaene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6E,8E,10E)-2,6,11,15-tetramethylhexadeca-2,6,8,10,14-pentaene

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C20H32/c1-17(2)11-9-15-19(5)13-7-8-14-20(6)16-10-12-18(3)4/h7-8,11-14H,9-10,15-16H2,1-6H3/b8-7+,19-13+,20-14+

>  <PUBCHEM_NIST_INCHIKEY>
ZUXCVSSOFQSXFF-LAJGPCJBSA-N

>  <PUBCHEM_XLOGP3_AA>
7.9

>  <PUBCHEM_EXACT_MASS>
272.250401

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H32

>  <PUBCHEM_MOLECULAR_WEIGHT>
272.46808

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CC=CC=C(C)CCC=C(C)C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C/C=C/C=C(\C)/CCC=C(C)C)/C)C

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.250401

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$
5366244
  Marvin  02260917012D          

 21 20  0  0  1  0            999 V2000
   13.0818    0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5366244

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
255

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAEAAAgAAIEAMAgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3,7,11,15-tetramethylhexadec-2-en-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-3,7,11,15-tetramethyl-2-hexadecen-1-ol

>  <PUBCHEM_IUPAC_NAME>
(E)-3,7,11,15-tetramethylhexadec-2-en-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3,7,11,15-tetramethylhexadec-2-en-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3,7,11,15-tetramethylhexadec-2-en-1-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+

>  <PUBCHEM_NIST_INCHIKEY>
BOTWFXYSPFMFNR-HMMYKYKNSA-N

>  <PUBCHEM_XLOGP3_AA>
8.2

>  <PUBCHEM_EXACT_MASS>
296.307916

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H40O

>  <PUBCHEM_MOLECULAR_WEIGHT>
296.531

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(=CCO)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)CCCC(C)CCC/C(=C/CO)/C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.307916

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
2  11  3
4  13  3

$$$$
5367146
  Marvin  02260917012D          

 17 18  0  0  0  0            999 V2000
    2.0930   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5367146

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
277

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAwBoAAAgCIAqBSAAACAAAkIAAIiAEGCMgIJjKCFRKAcQAkwBEImYeIyKCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(2-hydroxyphenyl)-1-phenyl-prop-2-en-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(2-hydroxyphenyl)-1-phenyl-2-propen-1-one

>  <PUBCHEM_IUPAC_NAME>
(E)-3-(2-hydroxyphenyl)-1-phenylprop-2-en-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(2-hydroxyphenyl)-1-phenyl-prop-2-en-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(2-hydroxyphenyl)-1-phenyl-prop-2-en-1-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C15H12O2/c16-14-9-5-4-8-13(14)10-11-15(17)12-6-2-1-3-7-12/h1-11,16H/b11-10+

>  <PUBCHEM_NIST_INCHIKEY>
UDOOPSJCRMKSGL-ZHACJKMWSA-N

>  <PUBCHEM_XLOGP3_AA>
3.3

>  <PUBCHEM_EXACT_MASS>
224.08373

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H12O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
224.25458

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(=O)C=CC2=CC=CC=C2O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(=O)/C=C/C2=CC=CC=C2O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
224.08373

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_BONDANNOTATIONS>
10  15  8
11  16  8
12  14  8
13  14  8
15  17  8
16  17  8
3  5  8
3  7  8
4  10  8
4  11  8
5  12  8
7  13  8

$$$$
5369191
  Marvin  02260917012D          

 10  9  0  0  0  0            999 V2000
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5369191

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
162

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACADBgAQCCALAAgCIACHSGACAAAAAAAAICIAIAEAABAAAAAAAEAAAFgCAEYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-4-(ethylamino)-4-oxo-but-2-enoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-4-(ethylamino)-4-oxo-2-butenoic acid

>  <PUBCHEM_IUPAC_NAME>
(E)-4-(ethylamino)-4-oxobut-2-enoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-4-(ethylamino)-4-oxo-but-2-enoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-4-(ethylamino)-4-keto-but-2-enoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H9NO3/c1-2-7-5(8)3-4-6(9)10/h3-4H,2H2,1H3,(H,7,8)(H,9,10)/b4-3+

>  <PUBCHEM_NIST_INCHIKEY>
HBQGCOWNLUOCBU-ONEGZZNKSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.3

>  <PUBCHEM_EXACT_MASS>
143.058243

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H9NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
143.14056

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC(=O)C=CC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC(=O)/C=C/C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
66.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
143.058243

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

$$$$
5377207
  Marvin  02260917012D          

 19 21  0  0  0  0            999 V2000
    3.8597   -2.0149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    0.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    1.0515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    0.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868    1.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6014    1.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5379    0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2432    2.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3451    0.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0504    2.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4087    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  2  0  0  0  0
  7 13  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5377207

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
353

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7AAAAAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAEABQAAAHAAYAAAADAjBGAQywIJiAACgAjRnRACCBAAgAgIYqIAgZJgIICKAkZGAIABgkAAIyAcQgIAOCAAAAAACAAAQAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(Z)-indol-3-ylidenemethyl]-2-(4-methylphenyl)hydrazine

>  <PUBCHEM_IUPAC_CAS_NAME>
1-[(Z)-3-indolylidenemethyl]-2-(4-methylphenyl)hydrazine

>  <PUBCHEM_IUPAC_NAME>
1-[(Z)-indol-3-ylidenemethyl]-2-(4-methylphenyl)hydrazine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(Z)-indol-3-ylidenemethyl]-2-(4-methylphenyl)hydrazine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(Z)-indol-3-ylidenemethyl]-2-(4-methylphenyl)hydrazine

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C16H15N3/c1-12-6-8-14(9-7-12)19-18-11-13-10-17-16-5-3-2-4-15(13)16/h2-11,18-19H,1H3/b13-11+

>  <PUBCHEM_NIST_INCHIKEY>
QMNOEPUUCJHLKA-ACCUITESSA-N

>  <PUBCHEM_XLOGP3_AA>
3.5

>  <PUBCHEM_EXACT_MASS>
249.126597

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H15N3

>  <PUBCHEM_MOLECULAR_WEIGHT>
249.3104

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)NNC=C2C=NC3=CC=CC=C32

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)NN/C=C/2\C=NC3=CC=CC=C32

>  <PUBCHEM_CACTVS_TPSA>
36.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
249.126597

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
10  15  8
10  16  8
11  14  8
12  17  8
12  18  8
13  14  8
15  17  8
16  18  8
4  6  8
4  7  8
6  11  8
7  13  8

$$$$
5459862
  Marvin  02260917012D          

 12 11  0  0  1  0            999 V2000
    5.6655   -0.2063    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780    0.5082    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.6188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2530   -0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 11  1  0  0  0  0
  9  3  1  6  0  0  0
 10  4  1  1  0  0  0
  5 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  CHG  2   6  -1   7  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
5459862

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
174

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACBSggAIAAAAAAxAIQAgQgIIAAAAAAAAAAAFAAAABEBQAAAAAQAAFIAABAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3R)-2,3-dihydroxy-4-oxo-butyl] phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3R)-2,3-dihydroxy-4-oxobutyl] phosphate

>  <PUBCHEM_IUPAC_NAME>
[(2R,3R)-2,3-dihydroxy-4-oxobutyl] phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3R)-2,3-dihydroxy-4-oxo-butyl] phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3R)-2,3-dihydroxy-4-keto-butyl] phosphate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/p-2/t3-,4+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
NGHMDNPXVRFFGS-IUYQGCFVSA-L

>  <PUBCHEM_XLOGP3_AA>
-3.5

>  <PUBCHEM_EXACT_MASS>
197.992939

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H7O7P-2

>  <PUBCHEM_MOLECULAR_WEIGHT>
198.067941

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C=O)O)O)OP(=O)([O-])[O-]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H]([C@H](C=O)O)O)OP(=O)([O-])[O-]

>  <PUBCHEM_CACTVS_TPSA>
130

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
197.992939

>  <PUBCHEM_TOTAL_CHARGE>
-2

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
6

>  <PUBCHEM_BONDANNOTATIONS>
9  3  6
10  4  5

$$$$
5459879
  Marvin  02260917012D          

 14 13  0  0  1  0            999 V2000
    5.6655    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  9  2  1  1  0  0  0
 10  3  1  1  0  0  0
 11  4  1  1  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5459879

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
183

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAIAIAQAAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHK7CRAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,4R,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(3S,4R,5R,6R)-1,3,4,5,6,7-hexahydroxy-2-heptanone

>  <PUBCHEM_IUPAC_NAME>
(3S,4R,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,4R,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4R,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6-,7-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
HSNZZMHEPUFJNZ-SHUUEZRQSA-N

>  <PUBCHEM_XLOGP3_AA>
-3.9

>  <PUBCHEM_EXACT_MASS>
210.073953

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H14O7

>  <PUBCHEM_MOLECULAR_WEIGHT>
210.18186

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(C(C(=O)CO)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
139

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.073953

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
7

>  <PUBCHEM_BONDANNOTATIONS>
8  1  6
9  2  5
10  3  5
11  4  5

$$$$
5460022
  Marvin  02260917012D          

 23 23  0  0  1  0            999 V2000
    3.5220   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    2.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.3967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -1.9842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.9842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -1.1592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.1592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0930   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.4909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.3159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799    1.7284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799    2.5534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0944    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16  2  1  6  0  0  0
  2 19  1  0  0  0  0
 12  3  1  1  0  0  0
 13  4  1  6  0  0  0
 14  5  1  6  0  0  0
  6 17  1  0  0  0  0
 18  7  1  6  0  0  0
 20  8  1  1  0  0  0
 21  9  1  1  0  0  0
 22 10  1  1  0  0  0
 11 23  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5460022

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
367

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
8

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAIAAgQgAIAAAAAAAAAAAFAAAAREBYAAAAiQAAFIAAHAAHKbAxAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexanal

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]hexanal

>  <PUBCHEM_IUPAC_NAME>
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hexanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hexanal

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9+,10-,11+,12-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
AYRXSINWFIIFAE-YJOKQAJESA-N

>  <PUBCHEM_XLOGP3_AA>
-5

>  <PUBCHEM_EXACT_MASS>
342.116212

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O11

>  <PUBCHEM_MOLECULAR_WEIGHT>
342.29648

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OCC(C(C(C(C=O)O)O)O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
197

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.116212

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
10

>  <PUBCHEM_BONDANNOTATIONS>
22  10  5
15  17  5
16  2  6
12  3  5
13  4  6
14  5  6
18  7  6
20  8  5
21  9  5

$$$$
5460194
  Marvin  02260917012D          

 18 18  0  0  1  0            999 V2000
    3.5220    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14  2  1  6  0  0  0
 16  2  1  6  0  0  0
 10  3  1  1  0  0  0
 11  4  1  6  0  0  0
 12  5  1  1  0  0  0
  6 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5460194

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
283

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAIAACQCAIAAAAAAAAAAAFAAAAREAYAAAQiQAAFIAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-3-hydroxy-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R)-3-hydroxy-2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]propanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2R)-3-hydroxy-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-3-hydroxy-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-3-hydroxy-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/t3-,4-,5-,6+,7+,9-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
DDXCFDOPXBPUJC-SAYMMRJXSA-N

>  <PUBCHEM_XLOGP3_AA>
-3.1

>  <PUBCHEM_EXACT_MASS>
268.079432

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H16O9

>  <PUBCHEM_MOLECULAR_WEIGHT>
268.21794

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OC(CO)C(=O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H](CO)C(=O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
157

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
268.079432

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
13  15  5
14  2  6
16  2  6
10  3  5
11  4  6
12  5  5

$$$$
5460673
  Marvin  02260917012D          

 14 13  0  0  1  0            999 V2000
    4.2365   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
 10  2  1  1  0  0  0
 11  3  1  1  0  0  0
 12  4  1  6  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5460673

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
202

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyhexanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyhexanedioic acid

>  <PUBCHEM_IUPAC_NAME>
(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyhexanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyhexanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyadipic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
DSLZVSRJTYRBFB-AJSXGEPRSA-N

>  <PUBCHEM_XLOGP3>
-2.5

>  <PUBCHEM_EXACT_MASS>
210.037567

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H10O8

>  <PUBCHEM_MOLECULAR_WEIGHT>
210.1388

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
[C@@H]([C@H]([C@H](C(=O)O)O)O)([C@@H](C(=O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
156

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.037567

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
9  1  5
10  2  5
11  3  5
12  4  6

$$$$
5460935
  Marvin  02260917012D          

 23 23  0  0  1  0            999 V2000
    3.5220   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0930   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16  2  1  6  0  0  0
 17  2  1  6  0  0  0
 12  3  1  1  0  0  0
 14  4  1  6  0  0  0
 13  5  1  6  0  0  0
  6 18  1  0  0  0  0
 19  7  1  1  0  0  0
 20  8  1  6  0  0  0
  9 21  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  1  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5460935

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
378

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
8

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAIAIAQAAIAAAAAAAAAAAFAAAAREBYAAAQiQAAFIAAHAAHKZAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,4R,5R)-1,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexan-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(3S,4R,5R)-1,4,5,6-tetrahydroxy-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2-hexanone

>  <PUBCHEM_IUPAC_NAME>
(3S,4R,5R)-1,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,4R,5R)-1,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hexan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4R,5R)-1,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hexan-2-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4,6-16,18-21H,1-3H2/t4-,6-,7-,8-,9+,10-,11-,12-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
RULSWEULPANCDV-PIXUTMIVSA-N

>  <PUBCHEM_XLOGP3_AA>
-4.8

>  <PUBCHEM_EXACT_MASS>
342.116212

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O11

>  <PUBCHEM_MOLECULAR_WEIGHT>
342.29648

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OC(C(C(CO)O)O)C(=O)CO)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]([C@@H]([C@@H](CO)O)O)C(=O)CO)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
197

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.116212

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
4

>  <PUBCHEM_BONDANNOTATIONS>
15  18  5
16  2  6
17  2  6
12  3  5
14  4  6
13  5  6
19  7  5
20  8  6

$$$$
5462261
  Marvin  02260917012D          

 12 11  0  0  1  0            999 V2000
    4.2365    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.1279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  6  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5462261

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
186

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAICCAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAADLAAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S)-2-hydroxy-3-isopropyl-butanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S)-2-hydroxy-3-isopropylbutanedioic acid

>  <PUBCHEM_IUPAC_NAME>
(2R,3S)-2-hydroxy-3-propan-2-ylbutanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S)-2-hydroxy-3-propan-2-yl-butanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S)-2-hydroxy-3-isopropyl-succinic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/t4-,5+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
RNQHMTFBUSSBJQ-CRCLSJGQSA-N

>  <PUBCHEM_XLOGP3_AA>
0

>  <PUBCHEM_EXACT_MASS>
176.068473

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H12O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
176.16718

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(C(=O)O)O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@@H]([C@H](C(=O)O)O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
94.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
176.068473

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
8  1  5
6  11  6

$$$$
6419835
  Marvin  02260917012D          

 32 35  0  0  1  0            999 V2000
    6.3799    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8224   -1.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2923    1.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655    1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8320   -0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8320    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5794    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5794    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
 11  2  1  1  0  0  0
  2 23  1  0  0  0  0
  3 17  1  0  0  0  0
  4 22  1  0  0  0  0
  5 24  1  0  0  0  0
  6 23  2  0  0  0  0
  7 26  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  2  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  2  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6419835

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
649

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

>  <PUBCHEM_CACTVS_HBOND_DONOR>
7

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YMEAAAAAAACRUAAAGgAACAAADBSgmAIwDoAABgCIAiDSCAACCAAkIAAIiAEGiMgNJzKGNRqCeSGlwBULuYfK7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
3,4,5-trihydroxybenzoic acid [(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-chromanyl] ester

>  <PUBCHEM_IUPAC_NAME>
[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,5-trihydroxybenzoic acid [(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
LSHVYAFMTMFKBA-CTNGQTDRSA-N

>  <PUBCHEM_XLOGP3>
1.5

>  <PUBCHEM_EXACT_MASS>
442.089997

>  <PUBCHEM_MOLECULAR_FORMULA>
C22H18O10

>  <PUBCHEM_MOLECULAR_WEIGHT>
442.37232

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
177

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.089997

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
32

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
998

>  <PUBCHEM_BONDANNOTATIONS>
12  16  6
14  15  8
14  17  8
15  18  8
16  19  8
16  20  8
17  21  8
18  22  8
19  24  8
11  2  5
20  25  8
21  22  8
24  26  8
25  26  8
27  28  8
27  29  8
28  31  8
29  30  8
30  32  8
31  32  8

$$$$
6419976
  Marvin  02260917012D          

 24 25  0  0  1  0            999 V2000
    5.7851    5.0632    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940    3.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    4.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6576    5.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1168    4.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4533    5.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689    4.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3013    5.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4602    7.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526    2.5697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526    1.2419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    2.7308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    1.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    0.2558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.0222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9112    4.6888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9089    3.3539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6954    4.4325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3637    4.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
 15  3  1  6  0  0  0
 16  4  1  6  0  0  0
  5 19  1  0  0  0  0
 17 10  1  1  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 21  2  0  0  0  0
 11 22  1  0  0  0  0
 12 20  2  0  0  0  0
 12 24  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6419976

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
481

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzvAIAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate hydrate

>  <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4R,5R)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl dihydrogen phosphate hydrate

>  <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate hydrate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R)-5-(6-azanylpurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate hydrate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate hydrate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C10H14N5O7P.H2O/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);1H2/t4-,6-,7-,10-;/m1./s1

>  <PUBCHEM_NIST_INCHIKEY>
ZOEFQKVADUBYKV-MCDZGGTQSA-N

>  <PUBCHEM_EXACT_MASS>
365.073649

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16N5O8P

>  <PUBCHEM_MOLECULAR_WEIGHT>
365.236501

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O.O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O.O

>  <PUBCHEM_CACTVS_TPSA>
187

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.073649

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
17  10  5
10  20  8
10  21  8
11  21  8
11  22  8
12  20  8
12  24  8
13  23  8
13  24  8
18  19  5
20  22  8
22  23  8
15  3  6
16  4  6

$$$$
6427169
  Marvin  02260917012D          

 22 22  0  0  1  0            999 V2000
    5.0430    1.2301    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -0.7896    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    7.1784   -0.5346    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    4.3285    0.8175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7411   -1.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8764   -0.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3938   -0.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310   -1.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3285   -0.0075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9960   -0.4925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6610   -0.4925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7806   -0.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160   -1.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7575    1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6305    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4556    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8153   -1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112   -0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -1.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9631   -0.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4334   -1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9235    0.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  9  4  1  6  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
 11  6  1  1  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  6  0  0  0
 11 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6427169

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
395

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfBwOAwAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGhAAAEAACBSggAJCCAAABAEIAACQCAIAAAAAAAAAAAFAAAABABYAAAACAAAFIAACAADKJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,4R,5S)-3,4-bis(trimethylsilyloxy)-5-(trimethylsilyloxymethyl)tetrahydrofuran-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(3S,4R,5S)-3,4-bis(trimethylsilyloxy)-5-(trimethylsilyloxymethyl)-2-tetrahydrofuranone

>  <PUBCHEM_IUPAC_NAME>
(3S,4R,5S)-3,4-bis(trimethylsilyloxy)-5-(trimethylsilyloxymethyl)oxolan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,4R,5S)-3,4-bis(trimethylsilyloxy)-5-(trimethylsilyloxymethyl)oxolan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4R,5S)-3,4-bis(trimethylsilyloxy)-5-(trimethylsilyloxymethyl)tetrahydrofuran-2-one

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C14H32O5Si3/c1-20(2,3)16-10-11-12(18-21(4,5)6)13(14(15)17-11)19-22(7,8)9/h11-13H,10H2,1-9H3/t11-,12+,13-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
RJMKTJPGOIYTQZ-XQQFMLRXSA-N

>  <PUBCHEM_EXACT_MASS>
364.155754

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H32O5Si3

>  <PUBCHEM_MOLECULAR_WEIGHT>
364.65738

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C[Si](C)(C)OCC1C(C(C(=O)O1)O[Si](C)(C)C)O[Si](C)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[Si](C)(C)OC[C@H]1[C@H]([C@@H](C(=O)O1)O[Si](C)(C)C)O[Si](C)(C)C

>  <PUBCHEM_CACTVS_TPSA>
54

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.155754

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
10  12  6
9  4  6
11  6  5

$$$$
6430833
  Marvin  02260917012D          

 21 20  0  0  1  0            999 V2000
   12.3674    0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9370   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.6683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6515   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  6  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  6  0  0  0
  5  6  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6430833

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
255

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAEAAAgAAIEAMAgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-ol

>  <PUBCHEM_IUPAC_NAME>
(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15-/t18-,19-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
BOTWFXYSPFMFNR-QYLFUYDXSA-N

>  <PUBCHEM_XLOGP3_AA>
8.2

>  <PUBCHEM_EXACT_MASS>
296.307916

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H40O

>  <PUBCHEM_MOLECULAR_WEIGHT>
296.531

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(=CCO)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC/C(=C\CO)/C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.307916

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
2  11  6
4  13  6

$$$$
6432744
  Marvin  02260917012D          

 30 33  0  0  1  0            999 V2000
    2.0920   -3.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414   -0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414   -1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269   -1.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220   -0.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269   -0.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617   -1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220   -1.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8036   -0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5784    0.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -2.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -3.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681   -0.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -1.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -2.6096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0274    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6420    1.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4493    1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    2.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0002    1.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5128    2.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1546    3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8075    1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
 12 17  1  0  0  0  0
 13 20  1  0  0  0  0
 13 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6432744

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
634

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGCIAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S)-17-(4-ethyl-1,5-dimethyl-hexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(3S)-17-(4-ethyl-1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_NAME>
(3S)-17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S)-17-(5-ethyl-6-methyl-heptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S)-17-(4-ethyl-1,5-dimethyl-hexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20?,21?,23-,24?,25?,26?,27?,28?,29?/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
KZJWDPNRJALLNS-GDQWMHGZSA-N

>  <PUBCHEM_XLOGP3_AA>
9.3

>  <PUBCHEM_EXACT_MASS>
414.386166

>  <PUBCHEM_MOLECULAR_FORMULA>
C29H50O

>  <PUBCHEM_MOLECULAR_WEIGHT>
414.7067

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CC[C@@H](C4)O)C)C)C(C)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.386166

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
30

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
22  1  5
13  23  3
2  14  3
25  24  3
3  9  3
4  12  3
5  10  3
6  11  3
8  18  3

$$$$
6537496
  Marvin  02260917012D          

 25 26  0  0  1  0            999 V2000
    6.6515   -0.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6679    1.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3179    1.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.9851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3659   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.6650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7949   -0.2525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4929    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
 10  2  1  1  0  0  0
 14  3  1  1  0  0  0
 15  4  1  1  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 23  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  6  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6537496

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
534

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAGgAACAAADFSgmAIwDoAABgCIAiDSCAICAAAgIAAIiAFGiMgJNjKCMRKCcAElwBELuYfK7DzOIAABAAAAQABCAAIQAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(1S,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-1-oxoallyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
(1S,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexane-1-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12?,14-,16+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
CWVRJTMFETXNAD-VQWGVLBKSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.4

>  <PUBCHEM_EXACT_MASS>
354.095082

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H18O9

>  <PUBCHEM_MOLECULAR_WEIGHT>
354.30872

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@H](C(C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
165

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.095082

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
10

>  <PUBCHEM_BONDANNOTATIONS>
11  1  3
10  2  5
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
14  3  5
15  4  5

$$$$
9882882
  Marvin  02260917012D          

 21 21  0  0  1  0            999 V2000
    2.8449   -4.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8553   -3.2107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086    0.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4387   -1.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5379    4.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575    3.7189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.0158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    0.7447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9649    2.4950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.8408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6500   -2.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584   -1.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449   -0.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283   -0.0521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0584   -3.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982    1.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252   -0.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1680    2.7085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9545    3.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  1  0  0  0  0
  4 18  2  0  0  0  0
  5 21  1  0  0  0  0
  6 21  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 15  8  1  6  0  0  0
  8 17  1  0  0  0  0
 20  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 16  1  6  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9882882

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
403

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAABYAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACAPAAgAIAACQCAAAAAAAAAAAAIGIAAACABAAwCAEQAAEEACQAAAkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-1-[(3S)-3-[[(3S)-3-amino-4-hydroxy-4-oxo-butyl]amino]-4-hydroxy-4-oxo-butyl]azetidine-2-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-1-[(3S)-3-[[(3S)-3-amino-4-hydroxy-4-oxobutyl]amino]-4-hydroxy-4-oxobutyl]-2-azetidinecarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-1-[(3S)-3-[[(3S)-3-amino-4-hydroxy-4-oxobutyl]amino]-4-hydroxy-4-oxobutyl]azetidine-2-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-1-[(3S)-3-[[(3S)-3-azanyl-4-hydroxy-4-oxo-butyl]amino]-4-hydroxy-4-oxo-butyl]azetidine-2-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-1-[(3S)-3-[[(3S)-3-amino-4-hydroxy-4-keto-butyl]amino]-4-hydroxy-4-keto-butyl]azetidine-2-carboxylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
KRGPXXHMOXVMMM-CIUDSAMLSA-N

>  <PUBCHEM_XLOGP3_AA>
-8.2

>  <PUBCHEM_EXACT_MASS>
303.143035

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H21N3O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
303.31164

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(C1C(=O)O)CCC(C(=O)O)NCCC(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN([C@@H]1C(=O)O)CC[C@@H](C(=O)O)NCC[C@@H](C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
153

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
303.143035

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  16  6
15  8  6
20  9  5

$$$$
9882981
  Marvin  02260917012D          

 22 24  0  0  1  0            999 V2000
    5.2223    0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.0144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5079   -0.1894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2223   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743   -1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  8  2  1  1  0  0  0
  3 14  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  6  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9882981

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
380

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIwBoAABgCAAiBCAAACCAAgIAAAiAAGiIgNNyKGMRqCeCGlwBULuAfA4PwOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R)-2-(3,4,5-trihydroxyphenyl)chromane-3,5,7-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R)-2-(3,4,5-trihydroxyphenyl)chromane-3,5,7-triol

>  <PUBCHEM_IUPAC_NAME>
(2S,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R)-2-(3,4,5-trihydroxyphenyl)chromane-3,5,7-triol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
XMOCLSLCDHWDHP-DOMZBBRYSA-N

>  <PUBCHEM_XLOGP3>
0

>  <PUBCHEM_EXACT_MASS>
306.073953

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H14O7

>  <PUBCHEM_MOLECULAR_WEIGHT>
306.26746

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
131

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
306.073953

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
99

>  <PUBCHEM_BONDANNOTATIONS>
11  13  8
11  14  8
12  16  8
12  17  8
13  15  8
14  18  8
15  19  8
16  21  8
17  20  8
18  19  8
8  2  5
20  22  8
21  22  8
9  12  6

$$$$
12205373
  Marvin  02260917012D          

 10  9  0  0  1  0            999 V2000
    2.3645   -1.0696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    0.8824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935    0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493    0.1374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378    1.0234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  ISO  4   7   2   8   2   9   2  10   2
M  END
>  <PUBCHEM_COMPOUND_CID>
12205373

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
61.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBCMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCABAAgAIAACQCAAAAAAAAAAAAIGAAAACAAAAAAAAQAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-2,3,3,3-tetradeuterio-propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-2,3,3,3-tetradeuteriopropanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-2,3,3,3-tetradeuteriopropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-2,3,3,3-tetradeuterio-propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-2,3,3,3-tetradeuterio-propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/i1D3,2D

>  <PUBCHEM_NIST_INCHIKEY>
QNAYBMKLOCPYGJ-IALWIIEESA-N

>  <PUBCHEM_XLOGP3>
-3

>  <PUBCHEM_EXACT_MASS>
93.072785

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H7NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
93.117827

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])[C@@]([2H])(C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
63.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
93.072785

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
4

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
4  3  6

$$$$
13000987
  Marvin  02260917012D          

 20 20  0  0  1  0            999 V2000
    2.0929    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960    0.2063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190    0.2063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960    1.0313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649   -0.7755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649   -2.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.7803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  5  3  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  6  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  ISO  8  13   2  14   2  15   2  16   2  17   2  18   2  19   2  20   2
M  END
>  <PUBCHEM_COMPOUND_CID>
13000987

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
153

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCjBmAQwCIBAAgCIAiDSCAACAAAgAAAIiIGAAIgKIDKAkRGAYAAkkAAIiAeYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-2,3,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-2,3,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-2,3,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-2,3,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-2,3,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1/i1D,2D,3D,4D,5D,6D2,8D

>  <PUBCHEM_NIST_INCHIKEY>
COLNVLDHVKWLRT-WYMAAGAPSA-N

>  <PUBCHEM_XLOGP3>
-1.5

>  <PUBCHEM_EXACT_MASS>
173.129193

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H11NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
173.238434

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C1=C(C(=C(C(=C1[2H])[2H])C([2H])([2H])[C@@]([2H])(C(=O)O)N)[2H])[2H]

>  <PUBCHEM_CACTVS_TPSA>
63.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
173.129193

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
8

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
5  3  6
6  7  8
6  8  8
7  10  8
8  11  8

$$$$
15689618
  Marvin  02260917012D          

 32 35  0  0  1  0            999 V2000
    5.6654    2.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -0.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    2.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    4.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    3.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5366   -0.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3599   -3.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2176   -3.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7793   -4.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.8458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9508    1.6708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6654    0.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    1.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    2.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    1.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    3.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8175   -0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -1.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175   -2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886   -2.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0792   -2.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5080   -2.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7888   -3.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
 11  2  1  6  0  0  0
  3 17  1  0  0  0  0
  3 26  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  2  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  2  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15689618

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
649

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

>  <PUBCHEM_CACTVS_HBOND_DONOR>
7

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YMEAAAAAAACRUAAAGgAACAAADBSgmAIwDoAABgCIAiDSCAACCAAkIAAIiAEGiMgNNzKGNRqCeyGlwBULuYfK7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-chroman-5-yl] 3,4,5-trihydroxybenzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
3,4,5-trihydroxybenzoic acid [(2R,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-chromanyl] ester

>  <PUBCHEM_IUPAC_NAME>
[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl] 3,4,5-trihydroxybenzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl] 3,4,5-trihydroxybenzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,5-trihydroxybenzoic acid [(2R,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-chroman-5-yl] ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C22H18O10/c23-11-6-18-12(8-17(28)21(31-18)9-1-2-13(24)14(25)3-9)19(7-11)32-22(30)10-4-15(26)20(29)16(27)5-10/h1-7,17,21,23-29H,8H2/t17-,21+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
LVJJFMLUMNSUFN-LAUBAEHRSA-N

>  <PUBCHEM_XLOGP3>
1.1

>  <PUBCHEM_EXACT_MASS>
442.089997

>  <PUBCHEM_MOLECULAR_FORMULA>
C22H18O10

>  <PUBCHEM_MOLECULAR_WEIGHT>
442.37232

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC2=CC(=CC(=C21)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)C4=CC(=C(C=C4)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H](OC2=CC(=CC(=C21)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)C4=CC(=C(C=C4)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
177

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.089997

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
32

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
322

>  <PUBCHEM_BONDANNOTATIONS>
12  16  5
14  15  8
14  17  8
15  18  8
16  19  8
16  20  8
17  21  8
18  22  8
19  23  8
11  2  6
20  24  8
21  22  8
23  25  8
24  25  8
27  28  8
27  29  8
28  31  8
29  30  8
30  32  8
31  32  8

$$$$
16212335
  Marvin  02260917012D          

 27 29  0  0  1  0            999 V2000
    5.6655    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4671   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -2.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.3341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799   -1.1592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1606   -0.0827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6421   -0.7466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1606   -1.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.0784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6655   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4169    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    2.5534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    2.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    1.3159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  1  0  0  0
  1 19  1  0  0  0  0
 16  2  1  0  0  0  0
  2 20  1  0  0  0  0
 14  3  1  1  0  0  0
  4 19  1  0  0  0  0
 24  4  1  0  0  0  0
 21  5  1  1  0  0  0
 22  6  1  6  0  0  0
  7 25  1  0  0  0  0
  7 27  1  0  0  0  0
 23  8  1  1  0  0  0
  9 25  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  6  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  1  0  0  0
 14 15  1  0  0  0  0
 17 20  2  0  0  0  0
 17 25  1  0  0  0  0
 21 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  6  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16212335

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
580

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAYAAAAAkQAAAAAAAAEAAAAAAGgAACAAADRSwgAMCCAAABgCIAgDSCAAACAAgIAAAAAEAAEgRFBIAIQAiQAAFgAAHIIHI7PzOgAAAAAAAAAAAAAAAAAAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
(1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester

>  <PUBCHEM_IUPAC_NAME>
methyl (1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17?/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
AMBQHHVBBHTQBF-SQSCWSLKSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.4

>  <PUBCHEM_EXACT_MASS>
390.152597

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H26O10

>  <PUBCHEM_MOLECULAR_WEIGHT>
390.38234

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
155

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.152597

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
27

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
16  1  5
19  1  3
11  28  5
12  29  5
13  18  5
24  26  6
14  3  5
21  5  5
22  6  6
23  8  5

$$$$
16213400
  Marvin  02260917012D          

 34 37  0  0  1  0            999 V2000
    1.9075   -2.3626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4658   -0.2573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4658   -1.0823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7514   -1.4949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0368   -1.0823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2465   -0.0059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7514    0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861   -1.5005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2465   -1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368   -0.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7279   -0.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7646   -2.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5028    0.7783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4658    0.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795   -2.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5214   -1.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0237   -2.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2925   -0.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5077   -2.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -1.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3101    0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325   -2.3658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9518    1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5663    1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    1.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6299    2.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0790    3.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4372    2.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257   -3.3010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537   -3.2573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7652   -3.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888   -1.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280   -1.4647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.8078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  1  0  0  0
  4  5  1  0  0  0  0
  4 12  1  6  0  0  0
  5  8  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  1  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
 12 17  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 29  1  0  0  0  0
 19 22  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 24  1  0  0  0  0
 22 34  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  ISO  6  29   2  30   2  31   2  32   2  33   2  34   2
M  END
>  <PUBCHEM_COMPOUND_CID>
16213400

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
591

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGCIAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-2,2,3,4,4,6-hexadeuterio-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-2,2,3,4,4,6-hexadeuterio-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-2,2,3,4,4,6-hexadeuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-2,2,3,4,4,6-hexadeuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-2,2,3,4,4,6-hexadeuterio-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1/i9D,13D2,17D2,21D

>  <PUBCHEM_NIST_INCHIKEY>
HVYWMOMLDIMFJA-HHPLMCQASA-N

>  <PUBCHEM_XLOGP3>
8.7

>  <PUBCHEM_EXACT_MASS>
392.392527

>  <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

>  <PUBCHEM_MOLECULAR_WEIGHT>
392.690511

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C1=C2C([C@@](C(C[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C)([2H])[2H])([2H])O)([2H])[2H]

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.392527

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
6

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
22  1  5
13  23  6
2  14  5
3  29  6
4  30  5
5  31  6
6  32  6
8  18  5

$$$$
16213445
  Marvin  02260917012D          

 15 15  0  0  1  0            999 V2000
    3.5219    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960    0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190    0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  2  0  0  0  0
  6  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  ISO  2  14   2  15   2
M  END
>  <PUBCHEM_COMPOUND_CID>
16213445

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
176

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCzBmAQwDoBAAgCIAiDSCAACAAAgIAAIiIGGCIgKJjKCkROAcAAk0BEImAeYyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3,3-dideuterio-3-(4-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3,3-dideuterio-3-(4-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3,3-dideuterio-3-(4-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-3,3-dideuterio-3-(4-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3,3-dideuterio-3-(4-hydroxyphenyl)propionic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1/i5D2

>  <PUBCHEM_NIST_INCHIKEY>
OUYCCCASQSFEME-KETSZMSZSA-N

>  <PUBCHEM_XLOGP3>
-2.3

>  <PUBCHEM_EXACT_MASS>
183.086447

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H11NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
183.200864

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CC(C(=O)O)N)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])(C1=CC=C(C=C1)O)[C@@H](C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
83.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
183.086447

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
2

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  13  8
6  4  6
7  8  8
7  9  8
8  11  8
9  12  8

$$$$
16213610
  Marvin  02260917012D          

 13 13  0  0  1  0            999 V2000
    3.5220    0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.6971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.2846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.2846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365    0.5404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075    0.5404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  7  2  1  6  0  0  0
  8  3  1  1  0  0  0
  9  4  1  1  0  0  0
 11  5  1  6  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  6  0  0  0
 12 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16213610

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
205

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMCCAAABgAIAIAQAAIAAAAAAAAAAAFAAAAREBYAAAQCQAAFIAAHAAHK7CRAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]ethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
1-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-2-tetrahydropyranyl]ethanone

>  <PUBCHEM_IUPAC_NAME>
1-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]ethanone

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H12O6/c1-2(8)6-4(10)3(9)5(11)7(12)13-6/h3-7,9-12H,1H3/t3-,4-,5+,6+,7+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
ZXTKSWFCRRTTMN-PAMBMQIZSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.2

>  <PUBCHEM_EXACT_MASS>
192.063388

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H12O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
192.16658

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1C(C(C(C(O1)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
107

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
192.063388

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_BONDANNOTATIONS>
10  12  6
7  2  6
8  3  5
9  4  5
11  5  6

$$$$
16217112
  Marvin  02260917012D          

 19 19  0  0  1  0            999 V2000
    3.5558   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6828    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8099    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3974   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8578   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2703    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9848    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5558    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9848   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2703   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7308    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.2680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2406    0.8555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.8555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4964   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260   -1.2680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -0.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.9240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  7  2  1  1  0  0  0
  8  3  1  6  0  0  0
 10  4  1  1  0  0  0
 11  5  1  1  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  6  0  0  0
  8 10  1  0  0  0  0
  8 14  1  1  0  0  0
  9 12  1  6  0  0  0
  9 15  1  1  0  0  0
 10 11  1  0  0  0  0
 10 16  1  6  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  ISO  7  13   2  14   2  15   2  16   2  17   2  18   2  19   2
M  END
>  <PUBCHEM_COMPOUND_CID>
16217112

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
151

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAACQAAFAAAHAAHAYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4S,5S,6R)-2,3,4,5,6-pentadeuterio-6-[dideuterio(hydroxy)methyl]tetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S,5S,6R)-2,3,4,5,6-pentadeuterio-6-[dideuterio(hydroxy)methyl]tetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_NAME>
(2S,3R,4S,5S,6R)-2,3,4,5,6-pentadeuterio-6-[dideuterio(hydroxy)methyl]oxane-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4S,5S,6R)-2,3,4,5,6-pentadeuterio-6-[dideuterio(hydroxy)methyl]oxane-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5S,6R)-2,3,4,5,6-pentadeuterio-6-[dideuterio(hydroxy)methyl]tetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1/i1D2,2D,3D,4D,5D,6D

>  <PUBCHEM_NIST_INCHIKEY>
WQZGKKKJIJFFOK-KKGCZVNTSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.6

>  <PUBCHEM_EXACT_MASS>
187.107325

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
187.199012

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
[2H][C@@]1([C@]([C@@](O[C@]([C@]1([2H])O)([2H])O)([2H])C([2H])([2H])O)([2H])O)O

>  <PUBCHEM_CACTVS_TPSA>
110

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
187.107325

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
7

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
7  2  5
8  3  6
10  4  5
11  5  5
9  12  6

$$$$
16217663
  Marvin  02260917012D          

 23 23  0  0  1  0            999 V2000
    3.5220   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
 14  2  1  6  0  0  0
 17  2  1  6  0  0  0
 12  3  1  6  0  0  0
 13  4  1  1  0  0  0
 15  5  1  6  0  0  0
 18  6  1  1  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
 21  9  1  1  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16217663

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
343

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
9

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4R)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyhexane-1,2,3,5,6-pentol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4R)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]hexane-1,2,3,5,6-pentol

>  <PUBCHEM_IUPAC_NAME>
(2S,3R,4R)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4R)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4R)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyhexane-1,2,3,5,6-pentol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5?,6+,7+,8+,9-,10+,11+,12+/m0/s1

>  <PUBCHEM_NIST_INCHIKEY>
VQHSOMBJVWLPSR-IOWGVSMYSA-N

>  <PUBCHEM_XLOGP3_AA>
-5.2

>  <PUBCHEM_EXACT_MASS>
344.131862

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H24O11

>  <PUBCHEM_MOLECULAR_WEIGHT>
344.31236

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OC(C(CO)O)C(C(CO)O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H](C(CO)O)[C@@H]([C@H](CO)O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
201

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.131862

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
16  20  5
14  2  6
17  2  6
12  3  6
13  4  5
15  5  6
18  6  5
19  7  3
21  9  5

$$$$
16217724
  Marvin  02260917012D          

 17 16  0  0  1  0            999 V2000
    2.3645   -1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    0.6361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348   -0.5213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378    0.7771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493   -0.1088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223    1.0791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550    0.6361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.1774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.5899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -1.5717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  6  4  1  6  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  6  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  ISO  8   4  15   5  15  10   2  11   2  12   2  13   2  14   2  15   2
M  ISO  2  16   2  17   2
M  END
>  <PUBCHEM_COMPOUND_CID>
16217724

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
134

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBjMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAAGQGAAAAAAAAAAAAIGAAAACABgAwAAAQAAEEAAAAAAnAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
deuterio (2S)-2,3,3-trideuterio-2,4-bis(dideuterioamino)-4-oxo-butanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2,3,3-trideuterio-2,4-bis(dideuterioamino)-4-oxobutanoic acid deuterio ester

>  <PUBCHEM_IUPAC_NAME>
deuterio (2S)-2,3,3-trideuterio-2,4-bis(dideuterioamino)-4-oxobutanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
deuterio (2S)-2,3,3-trideuterio-2,4-bis(dideuterioamino)-4-oxo-butanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2,3,3-trideuterio-2,4-bis(dideuterioamino)-4-keto-butyric acid deuterio ester

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1/i1D2,2D,5+1,6+1/hD5

>  <PUBCHEM_NIST_INCHIKEY>
DCXYFEDJOCDNAF-VYGMAKJPSA-N

>  <PUBCHEM_XLOGP3>
-3.4

>  <PUBCHEM_EXACT_MASS>
142.097776

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H8N2O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
142.154032

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)N)C(=O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])(C(=O)[15N]([2H])[2H])[C@@]([2H])(C(=O)O[2H])[15N]([2H])[2H]

>  <PUBCHEM_CACTVS_TPSA>
106

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
142.097776

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
10

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
6  4  6

$$$$
16218892
  Marvin  02260917012D          

 16 16  0  0  1  0            999 V2000
    4.2365   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075    0.2558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -0.5693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -0.9818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 10  2  1  6  0  0  0
 11  3  1  1  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  2  0  0  0  0
  9  8  1  1  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  6  0  0  0
 15 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16218892

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
294

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAQCAAACDzxgAcCCALABgAIAAGQGAIAAAAAAAAAAIFIAAATEBYAgAQHQAAHNgCXAAH6eQcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4R,5R)-5-acetamido-3,4,6-trihydroxy-tetrahydropyran-2-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4R,5R)-5-acetamido-3,4,6-trihydroxy-2-tetrahydropyrancarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
(2S,3S,4R,5R)-5-acetamido-3,4,6-trihydroxyoxane-2-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4R,5R)-5-acetamido-3,4,6-trihydroxy-oxane-2-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4R,5R)-5-acetamido-3,4,6-trihydroxy-tetrahydropyran-2-carboxylic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C8H13NO7/c1-2(10)9-3-4(11)5(12)6(7(13)14)16-8(3)15/h3-6,8,11-12,15H,1H3,(H,9,10)(H,13,14)/t3-,4-,5+,6+,8?/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
KSOXQRPSZKLEOR-OEGLBHDSSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.3

>  <PUBCHEM_EXACT_MASS>
235.069202

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H13NO7

>  <PUBCHEM_MOLECULAR_WEIGHT>
235.19132

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1C(C(C(OC1O)C(=O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)C(=O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
136

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
235.069202

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_BONDANNOTATIONS>
12  14  6
10  2  6
11  3  5
13  4  3
9  8  5

$$$$
16219560
  Marvin  02260917012D          

 24 24  0  0  1  0            999 V2000
    3.5220   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 16  2  1  1  0  0  0
 18  2  1  6  0  0  0
 14  3  1  6  0  0  0
 13  4  1  1  0  0  0
 15  5  1  1  0  0  0
 19  6  1  1  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
 22  9  1  1  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 24  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 21  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16219560

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
406

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

>  <PUBCHEM_CACTVS_HBOND_DONOR>
9

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAIAACQCAIAAAAAAAAAAAFAAAAREBYAAAAiQAAFIAAHAAHKbAxAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4R)-2,3,5,6-tetrahydroxy-4-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]hexanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2R,3R,4R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hexanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hexanoic acid

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3?,4-,5+,6+,7-,8-,9-,10-,12+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
JYTUSYBCFIZPBE-QLRGDERGSA-N

>  <PUBCHEM_XLOGP3_AA>
-5

>  <PUBCHEM_EXACT_MASS>
358.111126

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O12

>  <PUBCHEM_MOLECULAR_WEIGHT>
358.29588

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C(=O)O)O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H](C(CO)O)[C@@H]([C@H](C(=O)O)O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
218

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.111126

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
17  21  5
16  2  5
18  2  6
14  3  6
13  4  5
15  5  5
19  6  5
20  7  3
22  9  5

$$$$
16219662
  Marvin  02260917012D          

 21 23  0  0  1  0            999 V2000
    4.3466    0.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2821   -0.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2851    1.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1322    2.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.7167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -2.0445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6155    0.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304    0.0675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6169    1.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791    2.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556   -1.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360   -3.2863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 14  1  0  0  0  0
 11  5  1  6  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  2  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 18  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16219662

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
433

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEABgAAAHgAQCAAACBzhlgYHsBdMFgCgAQZhZACAgC2REKABUAAoVBCDWAJAyAAeQAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(5R)-2-(hydroxymethyl)-5-(6-imino-1-methyl-purin-9-yl)tetrahydrofuran-3,4-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
(5R)-2-(hydroxymethyl)-5-(6-imino-1-methyl-9-purinyl)tetrahydrofuran-3,4-diol

>  <PUBCHEM_IUPAC_NAME>
(5R)-2-(hydroxymethyl)-5-(6-imino-1-methylpurin-9-yl)oxolane-3,4-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5R)-2-(hydroxymethyl)-5-(6-imino-1-methyl-purin-9-yl)oxolane-3,4-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-(6-imino-1-methyl-purin-9-yl)-5-methylol-tetrahydrofuran-3,4-diol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5?,7?,8?,11-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
GFYLSDSUCHVORB-DFKYELRASA-N

>  <PUBCHEM_XLOGP3>
-1

>  <PUBCHEM_EXACT_MASS>
281.112404

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H15N5O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
281.2679

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=NC2=C(C1=N)N=CN2C3C(C(C(O3)CO)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=NC2=C(C1=N)N=CN2[C@H]3C(C(C(O3)CO)O)O

>  <PUBCHEM_CACTVS_TPSA>
127

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
281.112404

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
13  14  3
15  17  8
17  18  8
10  2  3
12  3  3
11  5  6
5  15  8
5  16  8
6  16  8
6  17  8
7  15  8
7  19  8
8  18  8
8  19  8

$$$$
16219957
  Marvin  02260917012D          

 14 14  0  0  1  0            999 V2000
    2.6067    3.7821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013    1.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075    0.3423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7594    2.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9470    1.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8428    0.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6950    6.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2126    2.1747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9991    2.9715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4790    1.1491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1463    2.3051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2326    1.4847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4878    2.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    1.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  9  1  1  1  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
 10  3  1  6  0  0  0
 11  4  1  1  0  0  0
 12  5  1  1  0  0  0
  6 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  1  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16219957

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
209

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAASAAAAAkAAAABIAAAAAAAAAAGgAACAAACBSggAIACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHA4CwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2S,3R,4S,5R)-1-(hydroxymethyl)-7,8-dioxabicyclo[3.2.1]octane-2,3,4-triol hydrate

>  <PUBCHEM_IUPAC_CAS_NAME>
(1R,2S,3R,4S,5R)-1-(hydroxymethyl)-7,8-dioxabicyclo[3.2.1]octane-2,3,4-triol hydrate

>  <PUBCHEM_IUPAC_NAME>
(1R,2S,3R,4S,5R)-1-(hydroxymethyl)-7,8-dioxabicyclo[3.2.1]octane-2,3,4-triol hydrate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2S,3R,4S,5R)-1-(hydroxymethyl)-7,8-dioxabicyclo[3.2.1]octane-2,3,4-triol hydrate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2S,3R,4S,5R)-1-methylol-7,8-dioxabicyclo[3.2.1]octane-2,3,4-triol hydrate

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H12O6.H2O/c8-2-7-6(11)5(10)4(9)3(13-7)1-12-7;/h3-6,8-11H,1-2H2;1H2/t3-,4-,5-,6+,7-;/m1./s1

>  <PUBCHEM_NIST_INCHIKEY>
TXADMKCMMLBFTL-CQJQEINESA-N

>  <PUBCHEM_EXACT_MASS>
210.073953

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H14O7

>  <PUBCHEM_MOLECULAR_WEIGHT>
210.18186

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C(C(C(C(O1)(O2)CO)O)O)O.O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]2[C@H]([C@H]([C@@H]([C@](O1)(O2)CO)O)O)O.O

>  <PUBCHEM_CACTVS_TPSA>
100

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.073953

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
10  3  6
11  4  5
12  5  5
8  14  5
9  15  6

$$$$
17751029
  Marvin  02260917012D          

 13 13  0  0  1  0            999 V2000
    4.2365    0.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345    1.7226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075    0.5957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.6419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    1.0082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.2294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095    1.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  7  2  1  6  0  0  0
  8  3  1  1  0  0  0
  9  4  1  6  0  0  0
 10  5  1  6  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  1  0  0  0
 11 12  1  6  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
17751029

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
186

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAACQAAFAAAHAAHA4CQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methyl-tetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methyltetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methyloxane-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methyl-oxane-2,3,4,5-tetrol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5R,6R)-2-methyl-6-methylol-tetrahydropyran-2,3,4,5-tetrol

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C7H14O6/c1-7(12)6(11)5(10)4(9)3(2-8)13-7/h3-6,8-12H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
YBLJYSTXRAWBBH-VOQCIKJUSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.4

>  <PUBCHEM_EXACT_MASS>
194.079038

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H14O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
194.18246

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(C(C(C(O1)CO)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
110

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.079038

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_BONDANNOTATIONS>
11  12  6
7  2  6
8  3  5
9  4  6
10  5  6

$$$$
