11302
  -OEChem-10051721023D

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    0.3933   -0.4278    0.1680 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7835    0.7039   -0.3825 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5972   -0.5602   -0.0428 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7542   -0.3620    0.9539 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4852    0.9818    0.6168 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.7384   -1.7844   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466    2.1268    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8197    1.8229   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043   -0.3377   -0.9748 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5893    2.2071    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1112    1.1657   -0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117   -1.5385    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5198   -0.4488    2.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0419    1.0242   -0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088   -1.5328   -0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8548   -0.2062   -1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742    0.8491    1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3520    1.0702    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5402   -1.8153   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3995    2.2277   -0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351    2.6826   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4092    2.3173    1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2434   -2.5047    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908   -1.4831    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7226    0.1754    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07447

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NVKAWKQGWWIWPM-MISPCMORSA-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)CC[C@]12C

> <INCHI_IDENTIFIER>
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+/m1/s1

> <INCHI_KEY>
NVKAWKQGWWIWPM-MISPCMORSA-N

> <FORMULA>
C19H30O2

> <MOLECULAR_WEIGHT>
290.4403

> <EXACT_MASS>
290.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3061539954021853e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
34.620156152429274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bR,5aR,9aS,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.4112576326666675

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.37770535655329

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839915294840951

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
83.6031

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$