69259387
  -OEChem-10051723583D

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    0.3913   -0.4412   -0.1095 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.6483   -1.6083   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1621   -1.4452   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7313    1.0217   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5980   -0.1358   -0.8789 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.1188   -2.5969   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3573    2.1783   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7189    2.2017    1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0358   -1.6042   -2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3535   -0.0182   -2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01474

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,14-17,21-22H,4-11H2,1-3H3/t14-,15+,16-,17-,18-,19-,20-/m0/s1

> <INCHI_KEY>
BNUOCVTVOYWNJC-DTMQFJJTSA-N

> <FORMULA>
C20H32O2

> <MOLECULAR_WEIGHT>
304.474

> <EXACT_MASS>
304.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
36.136072748396415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,5S,10R,11S,14S,15S)-2,14,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,14-diol

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.2346614780000005

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.504415926529536

> <JCHEM_PKA_STRONGEST_BASIC>
-0.500012057072685

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
89.9654

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10R,11S,14S,15S)-2,14,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,14-diol

> <JCHEM_VEBER_RULE>
0

$$$$