236666
  -OEChem-10051719363D

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    1.6668   -0.4156    0.3153 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0637    2.1050   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927    0.9418   -0.1399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3990    1.2048   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052    2.1553    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0308   -0.7027    1.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5344   -1.5284   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7771    1.0509    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8306   -1.4031   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472   -0.1251   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8944    0.6870   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9710    3.0787   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01481

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
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/h7,9,12,14-17,21H,3-6,8,10-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1

> <INCHI_KEY>
OKJCFMUGMSVJBG-ABEVXSGRSA-N

> <FORMULA>
C19H28O2

> <MOLECULAR_WEIGHT>
288.4244

> <EXACT_MASS>
288.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3062794876096181e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
33.91414256025034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bR,5aS,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
3.4090811223333346

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.377705257051634

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839499503593189

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
84.69639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$