70678916
  -OEChem-09212211483D

 45 47  0     0  0  0  0  0  0999 V2000
    0.1072   -0.9478    1.8220 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2335    1.0382    0.2048 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6959   -2.7907   -1.1491 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2798   -2.7413    0.3397 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6021   -1.8524   -1.6121 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    2.9156   -1.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5943   -2.9893   -0.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268    0.8046    0.1151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8328    1.0105    0.1092 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6308   -0.9501    0.1043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5188   -0.1474    0.6829 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877    2.1275   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360    2.0819   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769    3.2817    0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    2.3503   -1.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168    0.2507    0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075    0.1595    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2339    0.7585    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735    0.9222    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7873   -1.2307    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7665   -0.4460   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697    1.7169    0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1348   -0.6923   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1194    0.2950    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331   -1.8578   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1991   -1.0951    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4379    1.4708    0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9705    0.2661    0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6705   -1.9940   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4960   -1.7530    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3777    0.0378    0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425    4.2194    0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418    3.0906    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5425    3.4662    0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592    1.5234   -2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215    3.2692   -2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921    2.4434   -1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8715    1.9995    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126   -1.8582   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1099   -1.1815   -0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677    2.6575    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0696   -2.9408   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0753    2.2280    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6142    0.0605    0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5529   -1.3738    0.0859 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  2  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
 10 30  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  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
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 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
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 23 28  2  0  0  0  0
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 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>
DBMET03550

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JSFOGZGIBIQRPU-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(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

$$$$