1561
  Mrv1652305271900032D          

 25 28  0  0  1  0            999 V2000
    7.1353    1.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -1.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697   -0.0648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3842   -0.4772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9191   -0.4829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0985   -0.0648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0985    0.7601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9125   -1.3421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6697    0.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3974   -1.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842    1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566   -1.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8790   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546   -0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8790    1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254    0.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409   -1.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985    1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726   -0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2413    0.2652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581   -0.8028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1683   -0.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150   -2.0020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  6  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  1  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  6  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  1  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 25  1  6  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 17 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022307

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O2/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/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1

> <INCHI_KEY>
RAJWOBJTTGJROA-WZNAKSSCSA-N

> <FORMULA>
C19H28O2

> <MOLECULAR_WEIGHT>
288.4244

> <EXACT_MASS>
288.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
33.826012044347785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.9747853383333336

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.776207883092308

> <JCHEM_PKA_STRONGEST_BASIC>
-7.108868634299542

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
82.7808

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,7S,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14-dione

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB022307

> <GENERIC_NAME>
Androstanedione

$$$$