Mrv1533006051508022D          
 
 24 27  0  0  1  0            999 V2000
   13.5960  -10.8940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8669  -10.5080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2823  -10.4651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5960  -11.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1378  -10.8940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8669   -9.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2823   -9.6502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7405  -10.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8669  -12.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1378  -11.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4516  -10.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1378   -9.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5960   -9.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0114   -9.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2394   -8.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7405   -9.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4516  -12.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7224  -10.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0114   -8.4064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7224  -11.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0362  -12.1378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5960  -10.0791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8669  -11.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2823  -11.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  1  0  0  0
  8 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
  7 13  1  0  0  0  0
  9 10  2  0  0  0  0
 14 16  1  0  0  0  0
 18 20  1  0  0  0  0
  1 22  1  1  0  0  0
  2 23  1  6  0  0  0
  3 24  1  6  0  0  0
M  END
> <DATABASE_ID>
DB01456

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O2/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/h3,14-16H,4-11H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1

> <INCHI_KEY>
SQGZFRITSMYKRH-QAGGRKNESA-N

> <FORMULA>
C19H26O2

> <MOLECULAR_WEIGHT>
286.415

> <EXACT_MASS>
286.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.22733880308189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,14-dione

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.569205857

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.957810773803896

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.227768270305805

> <JCHEM_PKA_STRONGEST_BASIC>
-7.151182383784818

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
83.63079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,14-dione

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01456

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
5-androstenedione

> <SYNONYMS>
5-Androstene-3,17-dione; androst-5-ene-3,17-dione; delta5-Androstene-3,17-dione

$$$$