Mrv1718009051813342D          

 28 31  0  0  0  0            999 V2000
   -2.5848   -1.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848   -0.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689   -0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007   -1.8869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689   -1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531   -1.4745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4414   -1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743   -1.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743   -0.6495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9861   -0.2370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7707   -0.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596    0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7707    0.8408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0278    1.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861    0.5879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9861    1.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743    1.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4414    0.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4414   -0.2370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1531   -0.6495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1531    0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4414   -1.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743    0.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861   -1.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531   -2.3074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8619    1.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007    2.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    0.8655    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
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  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 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 20  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  1  0  0  0
 19 22  1  6  0  0  0
  9 23  1  1  0  0  0
 10 24  1  6  0  0  0
  6 25  1  6  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13951

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17-,18-,19-,20-,21-/m0/s1

> <INCHI_KEY>
ILCTUFVQFCIIDS-NGFSFWIMSA-N

> <FORMULA>
C21H32O3

> <MOLECULAR_WEIGHT>
332.484

> <EXACT_MASS>
332.23514489

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.03193489393447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bR,5aS,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl acetate

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
3.852383043000001

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.84311883739727

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
92.75459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydrotestosterone acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13951

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT002357

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Stanolone acetate

> <SYNONYMS>
Androstanolone acetate; Dihydrotestosterone acetate

$$$$