FFA
  Mrv0541 02241213382D          

 25 28  0  0  0  0            999 V2000
    1.2595   -1.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716   -1.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519   -0.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080   -0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277   -0.8723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0844   -1.0175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6163   -0.3868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3360    0.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762    0.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647   -1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769   -1.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -0.5320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7087   -1.3079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0797   -0.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7625   -0.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5332   -1.2811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0685   -2.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4474   -1.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640   -0.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396   -1.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166   -1.5657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927    0.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    0.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2852   -1.8098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  1  0  0  0
  7 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  6  0  0  0
  8 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  1  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  6  0  0  0
 14 17  1  0  0  0  0
 14 18  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  6  0  0  0
 17 25  1  1  0  0  0
M  END
> <DATABASE_ID>
DB07768

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(O)CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])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/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=MUMGGOZAMZWBJJ-KZYORJDKSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.80270366404752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
288.20893014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H28O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.365423297666668

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MASS>
288.4244

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377705208106928

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.08686012168563

> <JCHEM_PKA_STRONGEST_BASIC>
-0.883941123357545

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
84.4298

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epitestosterone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07768

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN-3-ONE

$$$$