Mrv1718001161813342D          

 25 28  0  0  0  0            999 V2000
    2.1319    1.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500   -1.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193   -0.2079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4193    0.6184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7068   -0.6183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0113   -0.2024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7068    1.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319    1.0346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7068   -1.4392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8500   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182   -0.6183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8500    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057   -1.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193    1.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182   -1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307   -0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4136   -1.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432   -0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307   -1.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432   -1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303   -1.0004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068    0.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057   -1.0232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182    0.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  6  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  1  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  6  0  0  0
  7  8  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  6  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  1  0  0  0
 14 16  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05830

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3C[C@@H](C)[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O2/c1-11-9-12-10-13(20)3-4-14(12)15-7-8-19(2)16(18(11)15)5-6-17(19)21/h10-11,14-18,21H,3-9H2,1-2H3/t11-,14+,15-,16+,17+,18-,19+/m1/s1

> <INCHI_KEY>
YSGQGNQWBLYHPE-CFUSNLFHSA-N

> <FORMULA>
C19H28O2

> <MOLECULAR_WEIGHT>
288.431

> <EXACT_MASS>
288.208930142

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
33.92451627603193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
3.3523952740000014

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377699196299606

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.337533716380662

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839351313086893

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
84.5033

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05830

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Trestolone

> <SYNONYMS>
17beta-Hydroxy-7alpha-methylestr-4-en-3-one; 17beta-Hydroxy-7alpha-methylestr-4-enone; 19-Nor-7alpha-methyltestosterone; 19-Nor-methyltestosterone; 7alpha-Methyl-17beta-hydroxy-4-estren-3-one; 7alpha-Methyl-19-nortestosterone; 7alpha-Methyl-3-oxo-4-estren-17beta-ol; 7alpha-Methylnandrolone; 7α-methyl-19-nortestosterone; MENT; Trestolona; Trestolone; Trestolonum

$$$$