1108
  Mrv0541 02231215152D          

 28 32  0  0  1  0            999 V2000
    5.1232   -1.6148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3475    3.0349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981   -3.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5934   -2.8376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078   -0.8126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3977   -1.2109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7078   -0.0158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3977    0.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4106    1.2122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6951    1.6327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4106   -2.0408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0878   -0.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0878   -0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828    0.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764    1.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828   -1.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264    1.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8750    2.4379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0178   -0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962    2.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -2.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082    2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764   -2.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849   -2.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584   -0.3388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9522    0.6969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9901    0.9470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356   -2.5890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  1 11  1  0  0  0  0
 18  2  1  1  0  0  0
  3 21  1  0  0  0  0
  4 24  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  1  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 25  1  6  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  1  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 27  1  6  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 10 22  1  1  0  0  0
 11 21  1  0  0  0  0
 11 28  1  1  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 23  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01108

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12O[C@]11CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC(C#N)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h12-15,17,22-23H,3-9H2,1-2H3/t12-,13-,14-,15-,17+,18-,19+,20+/m0/s1

> <INCHI_KEY>
InChIKey=KVJXBPDAXMEYOA-CXANFOAXSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.96495621972632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
329.199093735

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H27NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.0^{2,8}.0^{6,8}.0^{12,16}]octadec-4-ene-4-carbonitrile

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.300783866666666

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MASS>
329.4333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.3777053517066

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.231169873958983

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8838175250659647

> <JCHEM_POLAR_SURFACE_AREA>
76.78

> <JCHEM_REFRACTIVITY>
90.17459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trilostane

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01108

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Trilostane

$$$$