198
  Mrv0541 02231216342D          

 29 30  0  0  0  0            999 V2000
   -2.9292   -0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6437   -0.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6437    0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3581    1.0772    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9292    1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2147    0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2147   -0.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5002   -0.5728    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127   -1.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877    0.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858   -0.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0713   -0.5728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3412   -1.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838    0.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432   -0.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432    0.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -0.5728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0721   -0.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0721    0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866   -0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5011   -0.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5011    0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155    1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9300    1.4897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866    1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866    1.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866    2.7272    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116    1.9022    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9616    1.9022    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  6  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  3  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02932

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@](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)/t17-/m0/s1

> <INCHI_KEY>
LKJPYSCBVHEWIU-KRWDZBQOSA-N

> <FORMULA>
C18H14F4N2O4S

> <MOLECULAR_WEIGHT>
430.373

> <EXACT_MASS>
430.061040456

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7246763614676202e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
37.05044911372302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-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>
13.222331894153328

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.779099611050766

> <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>
DB02932

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00064

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(R)-Bicalutamide

> <SYNONYMS>
(-)-Bicalutamide

$$$$