Mrv1718001161813422D          

 28 31  0  0  0  0            999 V2000
    1.7916    1.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2224   -2.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    2.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479   -1.2212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0633   -0.8152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3608   -0.8088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0698    0.0096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0763   -1.2148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3479   -2.0462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3544    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827   -2.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    0.4156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3608    0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876   -0.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673   -2.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916   -0.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916   -2.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762   -2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -2.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224    1.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415   -0.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0569   -1.6402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673   -1.6273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827   -0.3899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
  1 23  1  0  0  0  0
  2 22  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  1  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  6  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  6  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  1  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 28  1  1  0  0  0
  9 15  1  0  0  0  0
  9 20  1  6  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  2  0  0  0  0
 12 16  1  0  0  0  0
 14 16  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13958

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@H](OC(C)=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/C21H30O3/c1-12-10-14-11-15(23)4-5-16(14)17-8-9-21(3)18(20(12)17)6-7-19(21)24-13(2)22/h11-12,16-20H,4-10H2,1-3H3/t12-,16+,17-,18+,19+,20-,21+/m1/s1

> <INCHI_KEY>
IVCRCPJOLWECJU-XQVQQVTHSA-N

> <FORMULA>
C21H30O3

> <MOLECULAR_WEIGHT>
330.468

> <EXACT_MASS>
330.219494826

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.59297934267988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.7935206843333336

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.337530072321876

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7467229035238665

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
93.6548

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trestolone acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13958

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Trestolone acetate

> <SYNONYMS>
17beta-Hydroxy-7alpha-methylestr-4-en-3-one acetate; 17β-Hydroxy-7α-methylestr-4-en-3-one acetate; 7α-methyl-19-nortestosterone 17β-acetate; 7α-Methyl-19-nortestosterone acetate; Orgasteron acetate; Trestolone acetate

$$$$