Mrv1909 02252319392D          

 25 28  0  0  1  0            999 V2000
   -0.6313    0.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6313   -0.3341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3456    0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645   -1.1591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7743   -1.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456   -1.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6313   -1.1591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6313   -1.9792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -1.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926   -1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926   -0.3341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7926    0.4816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024    0.0852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5024   -0.7350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024    0.8963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5024    1.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926    1.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783    0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783    0.0852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0783   -0.7350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951    1.1544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2951    1.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7743    0.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951   -0.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 12  1  0  0  0  0
 14 15  1  6  0  0  0
 16 14  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 12 20  1  0  0  0  0
 20  2  1  0  0  0  0
 22 16  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01530

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@H](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/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-/m0/s1

> <INCHI_KEY>
CBMYJHIOYJEBSB-KHOSGYARSA-N

> <FORMULA>
C19H32O2

> <MOLECULAR_WEIGHT>
292.4562

> <EXACT_MASS>
292.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.6345085952779137e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
35.25442520596267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bR,5aS,7R,9aS,9bS,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_NEUTRAL_CHARGE>
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>
84.63119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-02 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

> <DRUGBANK_ID>
DB01530

> <DRUG_GROUPS>
experimental; illicit

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

> <SYNONYMS>
17beta-dihydroandrosterone; 3alpha-androstanediol; 3alpha,17beta-dihydroxy-5alpha-androstane; 3α,17β-dihydroxy-5α-androstane; Dihydroandrosterone; hombreol

$$$$