Mrv1718012151821422D          

 26 29  0  0  0  0            999 V2000
    2.1784   -0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793   -1.3649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6793    1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634    0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350    0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -0.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -1.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793   -0.5399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6793    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -0.1274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0350   -0.9524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3937    0.6975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3937    1.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3937   -0.1274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3937   -0.9524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -0.5399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7495    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -0.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -1.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929   -1.7774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -1.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -1.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784    0.9524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1784    1.7774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -1.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929    1.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14  8  1  0  0  0  0
 14 12  1  0  0  0  0
 14  1  1  0  0  0  0
  8 10  1  0  0  0  0
  8  2  1  0  0  0  0
 12 23  1  0  0  0  0
 12  3  1  0  0  0  0
  4  1  1  0  0  0  0
 10 16  1  0  0  0  0
 10  5  1  0  0  0  0
  2 22  1  0  0  0  0
 16 21  1  0  0  0  0
 16  6  1  0  0  0  0
 21  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
 23  4  1  0  0  0  0
  3  5  1  0  0  0  0
 22 21  1  0  0  0  0
 18 19  1  0  0  0  0
  8  9  1  1  0  0  0
 10 11  1  6  0  0  0
 12 13  1  1  0  0  0
 14 15  1  6  0  0  0
 16 17  1  1  0  0  0
 23 24  1  1  0  0  0
 19 20  2  0  0  0  0
  2 25  1  6  0  0  0
 23 26  1  6  0  0  0
M  END
> <DATABASE_ID>
DB11429

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](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/C20H30O2/c1-12-10-13-11-14(21)4-5-15(13)16-6-8-19(2)17(18(12)16)7-9-20(19,3)22/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15+,16-,17+,18-,19+,20+/m1/s1

> <INCHI_KEY>
PTQMMNYJKCSPET-OMHQDGTGSA-N

> <FORMULA>
C20H30O2

> <MOLECULAR_WEIGHT>
302.458

> <EXACT_MASS>
302.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.861781394170706

> <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-1,4,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
3.6329719423333335

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.337450923693687

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5280682585071467

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
89.14149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mibolerone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB11429

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Mibolerone

> <SYNONYMS>
(7α,17β)-17-hydroxy-7,17-dimethylestr-4-en-3-one; 17-beta-Hydroxy-7-alpha,17-dimethylestr-4-en-3-one; 7α-17α-dimethyl-19-nortestosterone; Mibolerona; Mibolerone; Miboleronum

$$$$