101819
  -OEChem-02252314373D

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    1.7347    2.1670    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6477   -1.5750   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9862    1.0344   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9708   -0.5355    1.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602   -1.4873   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339   -0.1433   -0.6401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2276   -0.5720   -1.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1826    2.2357   -1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1853    3.0766   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267    2.2471    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4514   -1.5914   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035   -2.5384   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3824    1.9664   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992    1.0996    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7370   -0.6505    2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813    0.1818    2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168   -1.5709    2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245   -1.5171    2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008   -0.4339    2.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4102   -1.6749    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01513

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O2/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/h13-17,21-22H,4-12H2,1-3H3/t13-,14-,15+,16-,17-,18-,19-,20-/m0/s1

> <INCHI_KEY>
QGKQXZFZOIQFBI-UYEYMFBJSA-N

> <FORMULA>
C20H34O2

> <MOLECULAR_WEIGHT>
306.49

> <EXACT_MASS>
306.255880335

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.26551544815770733

> <JCHEM_AVERAGE_POLARIZABILITY>
37.2228193938154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bR,5aS,7S,9aS,9bS,11aS)-1,9a,11a-trimethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-1,7-diol

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
3.484333499333334

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.2963963211217

> <JCHEM_PKA_STRONGEST_BASIC>
-0.46803704333201435

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
89.2694

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3aS,3bR,5aS,7S,9aS,9bS,11aS)-1,9a,11a-trimethyl-tetradecahydrocyclopenta[a]phenanthrene-1,7-diol

> <JCHEM_VEBER_RULE>
0

$$$$