Mrv1718009011820022D          

 30 33  0  0  0  0            999 V2000
    2.2933   -0.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933    0.4882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7942    0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782   -0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347   -1.0042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0797    0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -2.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347   -1.8292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3493   -0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493   -2.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -1.0042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7942   -1.0042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7942   -0.1792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -0.5917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0797   -1.4167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5087    0.2332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5087    1.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5087   -0.5917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5087   -1.4167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782   -2.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347   -0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4648    1.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782   -0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517    1.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671    1.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4540    2.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232    2.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347   -2.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
 19  1  1  0  0  0  0
 13 15  1  0  0  0  0
 13  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
  5  1  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 22  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  1  0  0  0
 15 16  1  6  0  0  0
 17 18  1  1  0  0  0
 19 20  1  6  0  0  0
 22 21  2  0  0  0  0
  6 23  1  1  0  0  0
  3 24  1  1  0  0  0
 12 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
  9 30  1  6  0  0  0
M  END
> <DATABASE_ID>
DB14655

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H36O3/c1-5-21(25)26-20-9-8-17-16-7-6-15-12-19(24)14(2)13-23(15,4)18(16)10-11-22(17,20)3/h14-18,20H,5-13H2,1-4H3/t14-,15+,16+,17+,18+,20+,22+,23+/m1/s1

> <INCHI_KEY>
NOTIQUSPUUHHEH-UXOVVSIBSA-N

> <FORMULA>
C23H36O3

> <MOLECULAR_WEIGHT>
360.538

> <EXACT_MASS>
360.266445019

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
43.19417080232161

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bR,5aS,8R,9aS,9bS,11aS)-8,9a,11a-trimethyl-7-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl propanoate

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
5.095905168333333

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.886029402774802

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
101.95599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.31e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dromostanolone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14655

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001342

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Drostanolone propionate

> <SYNONYMS>
17β-Hydroxy-2α-methyl-5α-androstan-3-one propionate; 2M-DHTP; 2MDTP; 2α-Methyl-4,5-dihydrotestosterone propionate; Blackburn Compound; Dromostanolone propionate; Drostanolone propionate; Emdisterone; Testosterone, 4,5α-dihydro-2α-methyl-, propionate

> <INTERNATIONAL_BRANDS>
Drolban; Masteril; Masteron

$$$$