92135775
  -OEChem-09051915263D

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    1.7308   -1.4862    0.1047 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2170   -1.1522   -0.0884 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5382   -2.7390   -0.7614 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8674   -2.5401   -0.0376 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9092   -3.4289   -0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902   -0.3565   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2148    0.1798    0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9657    0.6153    1.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5806    3.3117   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6076    0.1959   -0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2941    0.2297    1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1152    0.0201    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2310   -3.4509   -1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1750    0.7626    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324   -1.6001   -0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3454   -3.9254    1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8804   -0.4395    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02772

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OFWJWONOOHEBFJ-PIUGYIEYSA-N/SDF?record_type=3d

> <SMILES>
[H]\C(CC(O)=O)=C(/[H])C[C@@]1([H])[C@@]([H])(O)C[C@@]([H])(O)[C@]1([H])CC[C@@]([H])(O)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O5/c22-16(11-10-15-6-2-1-3-7-15)12-13-18-17(19(23)14-20(18)24)8-4-5-9-21(25)26/h1-7,16-20,22-24H,8-14H2,(H,25,26)/b5-4-/t16-,17+,18+,19-,20+/m0/s1

> <INCHI_KEY>
OFWJWONOOHEBFJ-PIUGYIEYSA-N

> <FORMULA>
C21H30O5

> <MOLECULAR_WEIGHT>
362.466

> <EXACT_MASS>
362.209324066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.43516195975487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-5-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]pent-3-enoic acid

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
2.1725979266666657

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.468507072053745

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.454481003547707

> <JCHEM_PKA_STRONGEST_BASIC>
-2.689410613435511

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
101.19909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
latanoprost acid

> <JCHEM_VEBER_RULE>
0

$$$$