46898522
  -OEChem-09212211523D

 44 46  0     0  0  0  0  0  0999 V2000
    0.1184   -0.9365    1.8222 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2372    1.0739    0.2062 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770   -2.7935   -1.1499 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2612   -2.7508    0.3386 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5866   -1.8626   -1.6130 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700    2.9234   -1.2556 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4110   -3.0713   -0.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6023   -1.1405    0.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315    0.8216    0.1159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8290    1.0185    0.1098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5103   -0.1658    0.6821 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1872    2.1437   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363    2.0921   -0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    2.3691   -1.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4719    3.2987    0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236    0.2628    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147    0.1814    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291    0.7610    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777    0.9486    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -1.2084    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568   -0.4454   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687    1.7160    0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1242   -0.6971   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259    0.3263    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480   -1.8306   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112   -1.0635    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4360    1.4645    0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9638    0.2579    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6546   -2.0008   -0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5106   -1.7164    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3701    0.0240    0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8905    2.4664   -1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168    3.2866   -2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    1.5413   -2.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377    3.1057    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0337    4.2348    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5368    3.4875    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8715    2.0258    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273   -1.8389   -0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973   -1.1783   -0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705    2.6580    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0685   -2.9135   -0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0763    2.2191    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2923   -3.5019   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 24  1  0  0  0  0
  3 29  1  0  0  0  0
  4 29  1  0  0  0  0
  5 29  1  0  0  0  0
  6 13  2  0  0  0  0
  7 30  1  0  0  0  0
  7 44  1  0  0  0  0
  8 30  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 31  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
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 24  1  0  0  0  0
 19 38  1  0  0  0  0
 20 25  2  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 27  2  0  0  0  0
 22 41  1  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 27 43  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03551

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MECDPCCFIDQBBP-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$