13109
  -OEChem-10051719133D

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    2.3218   -0.6718   -1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466    2.0549   -0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6751   -0.0093    1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2513    0.9552    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0556   -0.2461    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7508   -0.0680    2.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761    1.0346    1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9914   -2.5056    0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899    2.9792    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524    2.2558   -1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364   -2.0299   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1880    2.0100   -1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00367

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
WWYNJERNGUHSAO-XUDSTZEESA-N

> <FORMULA>
C21H28O2

> <MOLECULAR_WEIGHT>
312.4458

> <EXACT_MASS>
312.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.956707261614653e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
36.751894765209784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bR,9aR,9bS,11aS)-11a-ethyl-1-ethynyl-1-hydroxy-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.6617966023333337

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.250984656072806

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.909290746374914

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5260034647442409

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
92.0255

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$