ANB
  Mrv0541 02241213232D          

 24 27  0  0  0  0            999 V2000
   -1.7458    0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140    0.0797    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1216    1.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906    1.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224    0.5153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9421   -0.2606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5934   -0.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762   -0.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0469    0.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822    1.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337    0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579    0.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382   -0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064   -0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943   -0.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625   -1.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503   -1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300   -0.4058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4019    0.2249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6503   -0.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533    1.1398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022   -0.8275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064   -0.8522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7783    0.6713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  2  0  0  0  0
  2 11  1  1  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 22  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 21  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  1  0  0  0
 19 24  1  6  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>
InChIKey=LUJVUUWNAPIQQI-QAGGRKNESA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.47462544160935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
284.177630012

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-5,14-dione

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
3.926774492999999

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MASS>
284.3927

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.826239116141732

> <JCHEM_PKA_STRONGEST_BASIC>
-5.000703377792103

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
84.70079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
boldione

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07373

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ANDROSTA-1,4-DIENE-3,17-DIONE

$$$$