92745
  -OEChem-02112005593D

 55 58  0     1  0  0  0  0  0999 V2000
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    1.3365   -0.9404   -0.3361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7556    0.3832    0.0832 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2449    0.2422    0.0630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1793    0.4675    0.7536 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1352    1.6305    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5206    1.5396   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820   -0.0899   -0.8003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8606   -2.1477    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567   -2.1499   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1985   -2.1330    0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216   -1.6227   -0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9402    1.6990    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6105    0.2716    1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692    0.6650    2.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6718   -0.8248   -0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4401    1.4767    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7311    0.6283   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6764    0.3085   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121    1.9384   -1.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758   -1.0124    1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1107    2.4159   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852    0.1467   -1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401   -3.0796    0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9194   -2.9909   -0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3211   -2.5005    0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7889   -3.0035    0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8667   -2.0424   -1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7313    0.3122    2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1882   -0.6054    1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912    1.6150    2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07557

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1

> <INCHI_KEY>
XMRPGKVKISIQBV-XWOJZHJZSA-N

> <FORMULA>
C21H32O2

> <MOLECULAR_WEIGHT>
316.4776

> <EXACT_MASS>
316.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.9532922331627346e-13

> <JCHEM_AVERAGE_POLARIZABILITY>
37.77481653573696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
4.194438735666669

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.403041090784857

> <JCHEM_PKA_STRONGEST_BASIC>
-7.053949180108259

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
91.87859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decyl formate

> <JCHEM_VEBER_RULE>
1

$$$$