Mrv1909 02102020542D          

 24 27  0  0  0  0            999 V2000
    1.5030    0.6785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5030   -0.1301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0720   -0.1301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8031   -0.5269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6434   -0.5269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2888    0.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8031    1.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0720    0.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888   -0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7554    0.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8031   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0720   -1.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434    0.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513   -0.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513   -1.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747   -0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5030   -0.9623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8031    0.2975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0720   -0.9623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7554   -1.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481    1.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5030    1.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  2  1  0  0  0  0
  2 19  1  6  0  0  0
  8  3  1  0  0  0  0
  5  3  1  0  0  0  0
  4  3  1  0  0  0  0
  3 21  1  6  0  0  0
 11  4  1  0  0  0  0
  4 20  1  1  0  0  0
 12  5  1  0  0  0  0
  5 14  1  1  0  0  0
 15  5  1  0  0  0  0
 10  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 16 12  2  0  0  0  0
 13 12  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 22 18  2  0  0  0  0
 23  6  2  0  0  0  0
  1 24  1  1  0  0  0
M  END
> <DATABASE_ID>
DB07373

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1

> <INCHI_KEY>
LUJVUUWNAPIQQI-QAGGRKNESA-N

> <FORMULA>
C19H24O2

> <MOLECULAR_WEIGHT>
284.3927

> <EXACT_MASS>
284.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.111530859676855e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
32.447537154843964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-dione

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
3.926774492999999

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.385996445732093

> <JCHEM_PKA_STRONGEST_BASIC>
-5.000703377792103

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
84.70079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nadph

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07373

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Boldione

> <SYNONYMS>
1-Dehydroandrostenedione; 1,4-Androstadiene-3,17-dione; Androsta-1,4-diene-3,17-dione; Androstadienedione

$$$$