Untitled Document-7
  Mrv1909 10071920082D          

 21 24  0  0  0  0            999 V2000
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   -2.6987   -1.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662    0.6943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.2112   -0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9119   -0.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02833

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@]12CCC3C(CCC4C[C@H](O)CC[C@]34C)C1CC[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C19H32O2/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/h12-17,20-21H,3-11H2,1-2H3/t12?,13-,14?,15?,16?,17+,18+,19+/m1/s1

> <INCHI_KEY>
CBMYJHIOYJEBSB-UYILJUQYSA-N

> <FORMULA>
C19H32O2

> <MOLECULAR_WEIGHT>
292.463

> <EXACT_MASS>
292.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
35.257610663804094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,7R,9aS,11aS)-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-1,7-diol

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.2037568309999997

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377705356554483

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.2963963211217

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7580100340749988

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
84.6312

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-[1,2,4]triazino[3,4-a]phthalazin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02833

> <NAME>
5alpha-androstane-3alpha,17beta-diol

$$$$