AON
  Mrv0541 02231217172D          

 27 30  0  0  0  0            999 V2000
   -1.5072    0.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754    0.0130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1171    0.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292    1.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610    0.4486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1807   -0.3273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8320   -0.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149   -0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856    0.4218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8209    1.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6951    0.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3193    0.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996   -0.2775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0678   -0.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557   -0.7630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7238   -1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883   -1.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686   -0.4725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1632    0.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4117   -0.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7919    1.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408   -0.8942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375    0.9504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760    0.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540   -1.3122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450   -0.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396    0.6046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  1  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 22  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 21  1  6  0  0  0
  9 23  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  1  0  0  0
 13 24  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  1  0  0  0
 19 27  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03926

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(O)CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])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>
InChIKey=CBMYJHIOYJEBSB-MFXFBURESA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.44049385686347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
292.240230268

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H32O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5S,7S,10R,11S,14R,15S)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14-diol

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.2037568309999997

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MASS>
292.4562

> <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>
84.63119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5α-androstane-3β,17α-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03926

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Alpha-Androstane-3-Beta,17-Alpha-Diol

$$$$