SP0
  Mrv0541 02241214102D          

 28 31  0  0  0  0            999 V2000
    1.0237    2.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381    3.6410    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526    2.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526    1.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381    1.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237    1.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092    1.1660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033    1.8805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217    0.4516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053    0.7535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053   -0.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622   -0.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072   -1.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4921   -2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3171   -2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5721   -2.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046   -3.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372   -2.7931    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -1.3410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -0.5564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8573   -0.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704   -0.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551   -0.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4266    0.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112    0.4634    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8135    0.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289    0.5055    0.0000 C   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
  2  4  1  0  0  0  0
  4  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  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08560

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=C(C=C1)N1N=C(C=C1NS(=O)(=O)C1=CC=CC(F)=C1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C19H13F2N3O2S2/c20-13-6-8-15(9-7-13)24-19(12-17(22-24)18-5-2-10-27-18)23-28(25,26)16-4-1-3-14(21)11-16/h1-12,23H

> <INCHI_KEY>
GULUFDCOGAXLEP-UHFFFAOYSA-N

> <FORMULA>
C19H13F2N3O2S2

> <MOLECULAR_WEIGHT>
417.452

> <EXACT_MASS>
417.041724465

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8480063601582681

> <JCHEM_AVERAGE_POLARIZABILITY>
39.61984811413419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-fluoro-N-[1-(4-fluorophenyl)-3-(thiophen-2-yl)-1H-pyrazol-5-yl]benzene-1-sulfonamide

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
4.731648215

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.253421911715815

> <JCHEM_PKA_STRONGEST_BASIC>
1.44257250518832

> <JCHEM_POLAR_SURFACE_AREA>
63.99

> <JCHEM_REFRACTIVITY>
102.59209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08560

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-FLUORO-N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL-5-YL]BENZENESULFONAMIDE

$$$$