Mrv1909 02212018252D          

 25 28  0  0  0  0            999 V2000
   -1.3492    0.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347   -1.1446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0797   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7941   -1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347   -0.3196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0797    0.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7941    1.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932   -0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782    0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347    0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347   -1.9696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    0.0928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0797   -0.7321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7941   -0.3196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7941    0.5053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    0.0928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5086    0.9178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5086    1.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086   -0.7321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932    1.1727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5067    1.9696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -1.1446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7782   -1.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 19  9  1  0  0  0  0
 18 16  1  0  0  0  0
 18 10  1  0  0  0  0
 14  8  1  0  0  0  0
 14  7  1  0  0  0  0
 16 14  1  0  0  0  0
 16  6  1  0  0  0  0
  7  4  1  0  0  0  0
  7 12  1  1  0  0  0
  7  1  1  0  0  0  0
 11 22  1  0  0  0  0
  8  9  1  0  0  0  0
 11 10  1  0  0  0  0
  5  6  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  2  1  1  0  0  0  0
 24  3  1  0  0  0  0
 24  2  1  0  0  0  0
  4 13  1  6  0  0  0
 14 15  1  6  0  0  0
 16 17  1  1  0  0  0
 18 21  1  6  0  0  0
 19 20  1  1  0  0  0
 22 23  1  6  0  0  0
 24 25  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03926

> <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-MFXFBURESA-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>
35.4484790485719

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bR,5aS,7S,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>
4-(2-sulfonatoethyl)morpholin-4-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03926

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00531

> <DRUG_GROUPS>
experimental

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

> <SYNONYMS>
3beta,17alpha-Dihydroxy-5alpha-androstane; 5alpha-Androstan-3beta,17alpha-diol; 5α-androstane-3β,17α-diol

$$$$