Mrv1902 01251923412D          

 24 27  0  0  0  0            999 V2000
    2.0641    1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0641    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342    0.5230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6342   -0.3059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342    1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779    1.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956    1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956    0.5230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5079    0.1113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2979    0.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7820   -0.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979   -0.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5079   -0.7177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6580   -1.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -1.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779   -0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779    0.1113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3520   -0.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538   -1.7582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580    0.9236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5079    0.9348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7820    1.7582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 24  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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
 10 19  1  0  0  0  0
 10 23  1  1  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  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
 19 20  1  6  0  0  0
M  END
> <DATABASE_ID>
DB01443

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)CC3=CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,13-16H,3-10H2,1H3/t13-,14+,15+,16-,18-/m0/s1

> <INCHI_KEY>
WELNRNVZXWUOGT-QXUSFIETSA-N

> <FORMULA>
C18H24O2

> <MOLECULAR_WEIGHT>
272.388

> <EXACT_MASS>
272.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
31.584668457321484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,3bR,9aR,9bS,11aS)-11a-methyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-dione

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.269158737

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.247034999604107

> <JCHEM_PKA_STRONGEST_BASIC>
-7.150987353065228

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
79.15569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
antipyrine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01443

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
19-Nor-5-androstenedione

> <SYNONYMS>
estr-5-ene-3,17-dione

$$$$