Mrv1909 09212215482D          

 31 33  0  0  0  0            999 V2000
    6.7927  -12.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0401  -11.2254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8653  -11.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1129  -12.0094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4528  -12.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8966  -12.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8966  -13.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5979  -11.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3405  -12.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3405  -13.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5979  -13.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4528  -13.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0420  -13.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7844  -13.9070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0420  -11.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7844  -11.4318    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4544  -12.5455    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6293  -11.1429    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3530  -10.5601    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781  -11.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3381  -12.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5524  -10.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9450   -9.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5158   -9.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -9.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2990   -9.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281  -10.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -8.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4415   -8.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6635   -7.7384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245   -8.4530    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
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  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>
DBMET03550

> <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(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H14F4N4O2S/c1-19(2)17(30)27(11-4-3-10(9-25)14(7-11)20(22,23)24)18(31)28(19)12-5-6-13(16(26)29)15(21)8-12/h3-8H,1-2H3,(H2,26,29)

> <INCHI_KEY>
JSFOGZGIBIQRPU-UHFFFAOYSA-N

> <FORMULA>
C20H14F4N4O2S

> <MOLECULAR_WEIGHT>
450.41

> <EXACT_MASS>
450.077359533

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.982336717202816e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
40.41939999423734

> <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-fluorobenzamide

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.9317351743333324

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.701585053676753

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2477197249762992

> <JCHEM_POLAR_SURFACE_AREA>
90.43

> <JCHEM_REFRACTIVITY>
108.5829

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-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>
DBMET03550

> <NAME>
N-desmethyl enzalutamide

$$$$