Mrv1909 11062000282D          

 32 36  0  0  0  0            999 V2000
   -1.7776   -1.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776   -2.1293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0632   -2.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486   -2.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486   -1.3043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0632   -0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657   -2.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801   -2.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801   -1.3043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3657   -0.8918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0801    0.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657   -0.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921   -2.5418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1966   -2.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963   -2.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1966   -1.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486   -0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657   -1.7168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801   -0.4793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    0.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -1.7168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    0.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.0668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7946   -0.8918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5793   -1.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642   -0.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343    0.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823    1.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    1.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373    2.3704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963    1.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444    2.5418    0.0000 C   0  0  0  0  0  0  0  0  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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 24  1  0  0  0  0
 23 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  5 17  1  1  0  0  0
 10 18  1  6  0  0  0
  9 19  1  1  0  0  0
 23 20  1  1  0  0  0
 24 21  1  6  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  2  0  0  0  0
 30 28  2  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 32 31  2  0  0  0  0
 22 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001173

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H33NO2/c1-17(28)29-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27-16-18)26(23,3)13-11-24(21)25/h4-6,8,14,16,20-21,23-24H,7,9-13,15H2,1-3H3/t20-,21-,23-,24-,25-,26+/m0/s1

> <INCHI_KEY>
UVIQSJCZCSLXRZ-UBUQANBQSA-N

> <FORMULA>
C26H33NO2

> <MOLECULAR_WEIGHT>
391.555

> <EXACT_MASS>
391.251129307

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999845133321544

> <JCHEM_AVERAGE_POLARIZABILITY>
46.531421652717995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,3bR,7S,9aR,9bS,11aS)-9a,11a-dimethyl-1-(pyridin-3-yl)-3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl acetate

> <ALOGPS_LOGP>
5.63

> <JCHEM_LOGP>
4.406418321000001

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.810035290371082

> <JCHEM_POLAR_SURFACE_AREA>
39.19

> <JCHEM_REFRACTIVITY>
116.45389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
abiraterone acetate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001173

> <NAME>
Abiraterone acetate

> <DRUG_DRUGBANK_ID>
DB05812

> <DRUG_NAME>
Abiraterone

> <CAS_NUMBER>
154229-18-2

> <UNII>
EM5OCB9YJ6

$$$$