BDT
  Mrv0541 02241213262D          

 26 29  0  0  0  0            999 V2000
    1.5465   -0.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3586   -0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389    0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4510    0.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071    0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.8411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7631    1.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490    1.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3293    0.5507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2025   -0.0800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0146    0.0652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0778   -0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899   -1.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217   -0.3704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1414    0.4055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7928    0.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756    0.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463   -0.3436    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7526   -0.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816   -1.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7343   -0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4933    1.3903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057    0.9971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036   -0.6282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015    0.9724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982   -0.8723    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  1  1  0  0  0
 18 26  1  6  0  0  0
M  END
> <DATABASE_ID>
DB07447

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O2/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/h12,14-17,21H,3-11H2,1-2H3/t12-,14+,15+,16+,17+,18+,19+/m1/s1

> <INCHI_KEY>
InChIKey=NVKAWKQGWWIWPM-MISPCMORSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.4704296130194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
290.224580204

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H30O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.4112576326666675

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MASS>
290.4403

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.37770535655329

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839915294840951

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
83.6031

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5β-dihydrotestosterone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07447

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-beta-DIHYDROTESTOSTERONE

$$$$