Mrv1909 02252319422D          

 28 31  0  0  1  0            999 V2000
   -0.6618   -0.0421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7706   -0.0421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4974    0.3792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4974    1.1867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2699    1.4360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0755    0.3792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6618   -0.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710   -1.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837   -0.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8035   -1.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837   -0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710    0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710    1.2078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8035    0.3757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755   -1.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   -2.1593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706   -0.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6350    2.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8035    0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699    0.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5045    1.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706    1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755    1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0720   -0.4282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974   -0.4107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672    0.7760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799   -1.2779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618    0.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  2  6  1  0  0  0  0
  7  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12  1  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
 16 15  1  0  0  0  0
 17  2  1  0  0  0  0
 17 15  1  0  0  0  0
  5 18  1  1  0  0  0
 19  5  1  0  0  0  0
 20  3  1  0  0  0  0
 19 20  1  0  0  0  0
  4 21  1  1  0  0  0
 22  4  1  0  0  0  0
 22 23  1  0  0  0  0
 23  6  1  0  0  0  0
  6 24  1  6  0  0  0
  3 25  1  6  0  0  0
  2 26  1  1  0  0  0
 27 17  1  0  0  0  0
  1 28  1  1  0  0  0
M  ISO  4  13   3  14   3  16   3  27   3
M  END
> <DATABASE_ID>
DB14093

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C([3H])C([3H])C2=CC(=O)C([3H])C([3H])[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O2/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/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1/i3T,4T,7T,9T/t3?,4?,7?,9?,14-,15-,16-,17-,18-,19-

> <INCHI_KEY>
MUMGGOZAMZWBJJ-JQSYSRDDSA-N

> <FORMULA>
C19H28O2

> <MOLECULAR_WEIGHT>
296.463

> <EXACT_MASS>
296.241827085

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.1155444211014778

> <JCHEM_AVERAGE_POLARIZABILITY>
34.05357631034387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bR,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl(4,5,8,9-3H4)-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.365423297666668

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377705208106928

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.52379863216175

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839411233575452

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
84.4298

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3aS,3bR,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl(4,5,8,9-3H4)-1H,2H,3H,3aH,3bH,4H,5H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB14093

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1,2,6,7-3H)Testosterone

> <SYNONYMS>
Testosterone, 1,2,6,7-H-3

$$$$