Mrv0541 08161315182D          

 29 33  0  0  1  0            999 V2000
   12.5273   -9.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5273  -10.3421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2417  -10.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9563  -10.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9563   -9.5171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2417   -9.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6707  -10.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3851  -10.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3851   -9.5171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6707   -9.1046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3851   -7.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6707   -8.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8128  -10.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9563   -8.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6707   -9.9296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3851   -8.6921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0996   -7.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0996   -9.9296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8843   -8.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0996   -8.2796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0996   -9.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8843   -9.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3692   -8.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1393   -7.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5873   -6.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9463   -7.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8423   -5.8423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2013   -6.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6494   -5.6709    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 21  1  0  0  0  0
 20 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
  5 14  1  1  0  0  0
 10 15  1  6  0  0  0
  9 16  1  1  0  0  0
 20 17  1  1  0  0  0
 21 18  1  6  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 25  2  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  2  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05812

> <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](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1

> <INCHI_KEY>
GZOSMCIZMLWJML-VJLLXTKPSA-N

> <FORMULA>
C24H31NO

> <MOLECULAR_WEIGHT>
349.509

> <EXACT_MASS>
349.240564619

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0064156447426323045

> <JCHEM_AVERAGE_POLARIZABILITY>
42.032014442240495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <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-ol

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
3.965292910666668

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.204289505501876

> <JCHEM_PKA_STRONGEST_BASIC>
4.8100355598371225

> <JCHEM_POLAR_SURFACE_AREA>
33.120000000000005

> <JCHEM_REFRACTIVITY>
107.30239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05812

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Abiraterone

> <SYNONYMS>
(3β)-17-(pyridin-3-yl)androsta-5,16-dien-3-ol; 17-(3-Pyridyl)androsta-5,16-dien-3beta-ol; Abiraterona; Abiraterone

> <PRODUCTS>
Abiraterone; Abiraterone Accord; Abiraterone Acetate; Abiraterone Krka; Abiraterone Mylan; Abiraterone acetate; Akeega; Apo-abiraterone; Apo-abiraterone Acetate Film Coated Tablets; Apo-abiraterone Film Coated Tablets; Jamp Abiraterone; Mar-abiraterone; Nat-abiraterone; PMS-abiraterone; Prz-abiraterone; Reddy-abiraterone; Sandoz Abiraterone; Teva-abiraterone; Yonsa; Zytiga

> <SALTS>
Abiraterone acetate

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