17M
  Mrv0541 02241213032D          

 22 25  0  0  0  0            999 V2000
   -1.0267    1.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668    0.3105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1350    0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771    0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574    0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7696   -0.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    0.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1135    0.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938   -0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620   -1.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499   -0.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180   -1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256   -0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865   -0.4654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0378   -0.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207   -0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914    0.2837    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6128    1.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2522    0.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466   -1.0323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  1  0  0  0
M  END
> <DATABASE_ID>
DB06871

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@](C)(O)[C@@]1(C)CCC1=C2C=CC2=CC(O)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h3-6,11,17,20-21H,7-10H2,1-2H3/t17-,18-,19+/m0/s1

> <INCHI_KEY>
FQMQOMRDADWGJJ-GBESFXJTSA-N

> <FORMULA>
C19H22O2

> <MOLECULAR_WEIGHT>
282.3768

> <EXACT_MASS>
282.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.001636594090350994

> <JCHEM_AVERAGE_POLARIZABILITY>
32.721847136012265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,11aS)-1,11a-dimethyl-1H,2H,3H,3aH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
4.016105133333333

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.556344134833573

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.78535503112295

> <JCHEM_PKA_STRONGEST_BASIC>
-2.992858294157509

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
84.4961

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06871

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
17-METHYL-17-ALPHA-DIHYDROEQUILENIN

$$$$