Mrv1909 09212215522D          

 31 33  0  0  0  0            999 V2000
    6.7640  -11.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0114  -11.1871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8366  -11.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0841  -11.9710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4241  -12.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8679  -12.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8679  -13.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5692  -11.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3117  -12.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3117  -13.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5692  -13.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4241  -13.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0132  -13.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7556  -13.8686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0132  -11.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7556  -11.3935    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4256  -12.5071    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6005  -11.1046    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3243  -10.5218    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494  -11.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3094  -12.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5238  -10.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163   -9.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4871   -9.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6623   -9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2704   -9.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6995  -10.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501   -8.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4128   -8.4425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348   -7.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8958   -8.4148    0.0000 F   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
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  6  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
  6  8  1  0  0  0  0
  5 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  3  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  3 19  2  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 30  2  0  0  0  0
 24 31  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03551

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)N(C(=S)N(C1=O)C1=CC=C(C#N)C(=C1)C(F)(F)F)C1=CC(F)=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H13F4N3O3S/c1-19(2)17(30)26(11-4-3-10(9-25)14(7-11)20(22,23)24)18(31)27(19)12-5-6-13(16(28)29)15(21)8-12/h3-8H,1-2H3,(H,28,29)

> <INCHI_KEY>
MECDPCCFIDQBBP-UHFFFAOYSA-N

> <FORMULA>
C20H13F4N3O3S

> <MOLECULAR_WEIGHT>
451.4

> <EXACT_MASS>
451.061375117

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997570269806427

> <JCHEM_AVERAGE_POLARIZABILITY>
40.0123921798623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl}-2-fluorobenzoic acid

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
4.7386777879999995

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.385663586111662

> <JCHEM_PKA_STRONGEST_BASIC>
-4.27934664806526

> <JCHEM_POLAR_SURFACE_AREA>
84.64000000000001

> <JCHEM_REFRACTIVITY>
106.7607

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03551

> <NAME>
Carboxyl metabolite enzalutamide (M1)

> <UNII>
YF8MAL2HDY

$$$$