2742752
  -OEChem-10051721233D

 41 44  0     0  0  0  0  0  0999 V2000
   -0.8927   -2.3831   -0.2585 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4805    1.2009   -0.4830 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7121    0.7384   -1.5225 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9972    4.2509    0.2290 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621   -3.7905    0.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3871   -1.9319   -1.5413 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335    0.6035    0.3514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637   -1.4642    1.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.9876    0.0634 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353   -0.7293    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -1.2402    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1019   -0.1383    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974    1.5186    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739   -1.8413   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5580   -0.1714   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040    1.3536    1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533    2.6067   -0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9775   -0.7464   -0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509   -2.5254    0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3394   -1.3006    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495    2.2764    1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921    3.5296   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3033   -0.3208   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7768   -2.1000    0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937    3.3644    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2030   -0.9976    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7113   -1.0355   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9275    0.2860   -0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278   -2.0079    1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975   -2.2665    0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724    0.5649    1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925    2.7574   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2923   -0.2031   -1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1361   -3.3807    1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9694   -2.2809    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016    2.1555    1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8503    4.3757   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4771   -2.6257    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2349   -0.6655    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4994   -1.7763   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660    0.7580   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 28  1  0  0  0  0
  3 23  1  0  0  0  0
  4 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
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 13 17  1  0  0  0  0
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 18 33  1  0  0  0  0
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 27 28  2  0  0  0  0
 27 40  1  0  0  0  0
 28 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08560

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$