Mrv1909 02252319372D          

 26 29  0  0  1  0            999 V2000
    1.3939    0.8338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1785    1.0887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6635    0.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785   -0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939    0.0087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6794   -0.4036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0350    0.0087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7494   -0.4036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7494   -1.2286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0350   -1.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794   -1.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639   -1.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784   -1.2286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1784   -0.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639    0.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930   -1.6411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -2.0536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494    0.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350    0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794    1.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -0.8161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794    0.4211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800   -0.8116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930    1.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    2.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3363    1.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  8  1  0  0  0  0
 13 16  1  1  0  0  0
  9 17  1  6  0  0  0
  8 18  1  1  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  1  1  0  0  0  0
  7 21  1  6  0  0  0
  6 22  1  1  0  0  0
  5 23  1  6  0  0  0
  2 24  1  1  0  0  0
  2 25  1  0  0  0  0
  1 26  1  1  0  0  0
M  END
> <DATABASE_ID>
DB01513

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB01513

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
17Alpha-methyl-3beta,17beta-dihydroxy-5alpha-androstane

$$$$