2375
  Mrv0541 02231215162D          

 29 30  0  0  1  0            999 V2000
    7.3659   -1.6900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -0.0400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.8476    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    2.0225    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    2.0225    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245   -2.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784   -2.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534   -0.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.4525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495   -0.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -1.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  5 28  1  0  0  0  0
  6 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 29  3  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 23  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 25  1  0  0  0  0
 23 27  2  0  0  0  0
 24 26  2  0  0  0  0
 24 28  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01128

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)

> <INCHI_KEY>
LKJPYSCBVHEWIU-UHFFFAOYSA-N

> <FORMULA>
C18H14F4N2O4S

> <MOLECULAR_WEIGHT>
430.373

> <EXACT_MASS>
430.061040456

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7246763614676134e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
36.69819406103292

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorobenzenesulfonyl)-2-hydroxy-2-methylpropanamide

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.70929555

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.222331894153326

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.779099611050768

> <JCHEM_PKA_STRONGEST_BASIC>
-4.044979783200156

> <JCHEM_POLAR_SURFACE_AREA>
107.25999999999999

> <JCHEM_REFRACTIVITY>
96.58950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01128

> <SECONDARY_ACCESSION_NUMBERS>
APRD00042; DB06284

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bicalutamide

> <SYNONYMS>
Bicalutamida; Bicalutamide; Bicalutamidum

> <PRODUCTS>
Accel-bicalutamide Tablets USP; Ach-bicalutamide; Act Bicalutamide; Ag-bicalutamide; Apo-bicalutamide; Ava-bicalutamide; Bicalutamide; Bicalutamide Tablets; Casodex; Dom-bicalutamide; Jamp-bicalutamide; Med-bicalutamide; Mylan-bicalutamide; Ntp-bicalutamide; Nu-bicalutamide; PHL-bicalutamide; PMS-bicalutamide; Pro-bicalutamide - 50; Ran-bicalutamide; Ratio-bicalutamide; Sandoz Bicalutamide; Teva-bicalutamide; Van-bicalutamide

$$$$