Mrv1909 02072021382D          

 25 28  0  0  0  0            999 V2000
    1.4977    0.5560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4977   -0.2515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7961   -0.6669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7961   -1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854   -1.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300   -1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300   -0.6669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0854   -0.2515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0854    0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7961    0.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854   -1.0776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -0.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699   -0.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699   -1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854   -1.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -1.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300    0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7961    0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916   -0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916    0.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2916    1.6315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977   -1.0776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977    1.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700    1.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  1  1  0  0  0  0
  8 11  1  6  0  0  0
  3  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 16  6  2  0  0  0  0
  7 17  1  1  0  0  0
  3 18  1  1  0  0  0
 19  2  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  1  1  0  0  0  0
 21 22  1  1  0  0  0
  2 23  1  6  0  0  0
  1 24  1  1  0  0  0
 25 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01543

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O2/c1-2-19-10-9-15-14-6-4-13(20)11-12(14)3-5-16(15)17(19)7-8-18(19)21/h11,14-18,21H,2-10H2,1H3/t14-,15+,16+,17-,18-,19-/m0/s1

> <INCHI_KEY>
FBYZQDCRLYHHHP-ZOFHRBRSSA-N

> <FORMULA>
C19H28O2

> <MOLECULAR_WEIGHT>
288.431

> <EXACT_MASS>
288.208930142

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.7958384445041015e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
34.35541432549216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.5099448426666675

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.694026948246186

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.25133423410007

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7455874006596787

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
84.5557

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Ogen

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01543

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
18-methyl-19-nortestosterone

> <SYNONYMS>
13beta-ethyl-17beta-hydroxygon-4-en-3-one

$$$$