5881
  -OEChem-10051719403D

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   -5.8779   -0.0883   -0.2858 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6423   -0.7776    0.2602 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0784   -0.7229   -0.2660 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8037    0.5675    0.1592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6316    0.4701    0.2571 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6160    1.7924   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973    1.7357   -0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550   -1.8383    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485   -2.0818   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596   -0.9288    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606    1.4525   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1893    0.2195   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969   -1.2849   -0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366   -2.0444   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394    0.7926    1.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843    0.9351    1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7602   -1.0207    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9702    1.3785   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4868   -0.0443   -0.5868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2108    0.3002   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565   -0.7470    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088   -0.7343   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    2.1202    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289    2.5768   -0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666    1.6416   -1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5873    2.6843   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111   -2.7853   -0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -2.0208    1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417   -2.9066    0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845   -2.3214   -1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5794   -1.5770   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2246   -1.5917    0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410   -3.0054   -0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738    0.8549    2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5163    0.0004    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742    1.7297    1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 21  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB01708

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@]([H])(O)CC[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/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1

> <INCHI_KEY>
FMGSKLZLMKYGDP-USOAJAOKSA-N

> <FORMULA>
C19H28O2

> <MOLECULAR_WEIGHT>
288.4244

> <EXACT_MASS>
288.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.000170158467559e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
34.099316668638735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,3bR,7S,9aR,9bS,11aS)-7-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-one

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.361705055333334

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.204289505502594

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972434077338853

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
84.65889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$