Mrv1909 03072017282D          

 26 29  0  0  0  0            999 V2000
    1.5087    0.0989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7942   -0.3135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0797    0.0989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6348   -0.3135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0638   -1.1385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6348   -1.1385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7942   -1.1385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5087    0.9240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5949   -0.7215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    0.5115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -0.7261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493    0.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638   -0.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7784   -1.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493   -1.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -1.9636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -1.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5087   -1.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    1.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949    1.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934    1.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483    1.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7784    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934   -0.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  6  4  1  0  0  0  0
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  6  0  0  0
  2 10  1  1  0  0  0
  3 11  1  6  0  0  0
  4 12  1  1  0  0  0
 13  4  1  0  0  0  0
 14 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  1  0  0  0
 16  5  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  6  0  0  0
  7 18  1  0  0  0  0
 18  6  1  0  0  0  0
  7 19  1  1  0  0  0
 20  3  1  0  0  0  0
 21 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  1  0  0  0
 23  8  1  0  0  0  0
 23 24  2  0  0  0  0
 25 23  1  0  0  0  0
  1 26  1  0  0  0  0
 26 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06622

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C[C@@]2([H])C[C@@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13+,14+,15+,17+,18+,19+/m1/s1

> <INCHI_KEY>
VFPMCLQMAUVEHD-UCPSWNCLSA-N

> <FORMULA>
C19H30O3

> <MOLECULAR_WEIGHT>
306.446

> <EXACT_MASS>
306.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.992765398777618e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
35.56318838303472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,3bR,4S,5aR,7S,9aS,9bS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-one

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.4585197396666674

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296339908540592

> <JCHEM_PKA_STRONGEST_BASIC>
-0.514769512141551

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
85.4014

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lugol's iodine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06622

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
7-beta-Hydroxyepiandrosterone

> <SYNONYMS>
(3beta,5alpha,7beta)-3,7-Dihydroxyandrostan-17-one; 7beta-OH-Epia; 7β-Hydroxyepiandrosterone; 7β-OH-EPIA

$$$$