3058754
  -OEChem-10051722113D

 41 43  0     0  0  0  0  0  0999 V2000
    4.0841    2.7072   -0.0306 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1450    2.3866   -0.9427 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0993    2.2554    1.2300 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903   -3.9725    2.0179 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905   -4.9314   -0.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9673    1.5505    0.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2349    3.6877   -1.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127    0.7824   -0.0258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177    1.6715    0.0492 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518    3.5167    1.4725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9269   -0.5170   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1925    1.2366   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449   -1.6549   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010   -0.4713   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076    0.8998    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8067    0.4355    0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1018    2.4826   -0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    2.1397   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1257    0.8892    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208    2.9364   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926   -2.2777    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445   -2.1329   -1.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9427    1.5177    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2597   -3.3785    0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2079   -3.2336   -1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601   -3.8565   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930   -4.6692   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9826   -1.3096   -0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552   -0.4405    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627    3.1217   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926    0.2735    0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368    3.9150   -0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090   -1.9314    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876   -1.6583   -2.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7437    0.7735    0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155   -3.6013   -2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034    3.0834    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012    4.5428    1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981   -4.1651    0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602   -4.0589   -1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4199   -5.6249   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 21  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 23  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 24  1  0  0  0  0
 21 33  1  0  0  0  0
 22 25  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 36  1  0  0  0  0
 27 39  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11395

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(F)C=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C17H14F3N3O3S/c1-26-16-7-2-10(8-13(16)18)15-9-14(17(19)20)22-23(15)11-3-5-12(6-4-11)27(21,24)25/h2-9,17H,1H3,(H2,21,24,25)

> <INCHI_KEY>
WAZQAZKAZLXFMK-UHFFFAOYSA-N

> <FORMULA>
C17H14F3N3O3S

> <MOLECULAR_WEIGHT>
397.37

> <EXACT_MASS>
397.070796986

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
35.82606136388998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
2.7633963823333327

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.70305963390261

> <JCHEM_PKA_STRONGEST_BASIC>
0.6838203918723114

> <JCHEM_POLAR_SURFACE_AREA>
87.21

> <JCHEM_REFRACTIVITY>
93.0012

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deramaxx

> <JCHEM_VEBER_RULE>
0

$$$$