ANO
  Mrv0541 02241213232D          

 25 28  0  0  0  0            999 V2000
    1.4605   -0.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726   -0.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5529    0.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3650    0.3116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211    0.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    0.6519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6771    1.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350    1.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153    0.3615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1165   -0.2692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9286   -0.1240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1638   -1.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9759   -1.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077   -0.5596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2274    0.2163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8787    0.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616    0.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323   -0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8386   -1.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8676   -1.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483   -0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073    1.2011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917    0.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3176   -0.8174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875    0.7832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 23  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  6  0  0  0
 11 21  1  1  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 18  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 15 25  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07375

> <DATABASE_NAME>
drugbank

> <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+/m1/s1

> <INCHI_KEY>
InChIKey=RAJWOBJTTGJROA-QJISAEMRSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.77680900829399

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
288.20893014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H28O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,7R,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_MASS>
288.4244

> <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>
82.78079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5β-androstane-3,17-dione

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07375

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-BETA-ANDROSTANE-3,17-DIONE

$$$$