Mrv1909 02072021352D          

 25 28  0  0  0  0            999 V2000
   -2.0602   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602   -1.1472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3496   -1.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340   -1.1472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6340   -0.3162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3496    0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0765    0.0943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7923   -0.3162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7923   -1.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0765   -1.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080    0.0943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5080    0.9154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7923    1.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0765    0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875    1.1683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7760    0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875   -0.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450    1.9577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080    1.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080   -0.7366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923    0.5047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0765   -0.7366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340    0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340   -1.9577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760   -1.5576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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
  1  6  2  0  0  0  0
  5  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
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  1  0  0  0
 12 19  1  1  0  0  0
 11 20  1  6  0  0  0
  8 21  1  1  0  0  0
  7 22  1  6  0  0  0
  5 23  1  1  0  0  0
  4 24  1  6  0  0  0
  2 25  1  1  0  0  0
M  END
> <DATABASE_ID>
DB01503

> <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)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O2/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/h7,9,12-17,20-21H,3-6,8,10-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1

> <INCHI_KEY>
RZFGPAMUAXASRE-YSZCXEEOSA-N

> <FORMULA>
C19H30O2

> <MOLECULAR_WEIGHT>
290.447

> <EXACT_MASS>
290.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.4748854766634607e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
34.68277005389339

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bR,5aS,7R,9aR,9bS,11aS)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
2.997742634333334

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377705257052835

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.504275809877356

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8227081287525303

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
85.59379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Ogen

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01503

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
1-Androstenediol

$$$$