9908776
  -OEChem-10271711063D

 41 43  0     0  0  0  0  0  0999 V2000
    4.3094   -2.5741   -0.0521 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7409   -0.4083    0.0531 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9764   -2.1263   -1.0276 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9298   -2.1040    1.1463 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4604   -3.4950   -1.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2044   -1.4319    0.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136    4.7385   -0.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2710   -0.6033    0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2839   -1.4862    0.0192 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546   -3.4643    1.4056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737    0.7016   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0454   -1.0683   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814    1.8347   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0484    0.6663    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3672   -0.7048    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456   -0.3059    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348   -2.2862   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631   -1.9928   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364    2.3912    1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635    2.3738   -1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -0.7704    0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -2.7507   -0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9448    4.0260   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268    3.4869    1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996    3.4694   -1.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7079   -1.3136    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8674    5.1974   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7225    1.5114    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950    0.5381    1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4306   -2.8943   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667    1.9966    2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7004    1.9508   -2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1282   -0.1873    1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621   -3.7072   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649    3.9129    2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8199    3.8791   -2.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7016    5.8238   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    5.8340    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954   -4.4885    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9021   -3.0771    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2990    4.0599   -0.7780 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 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 41  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 39  1  0  0  0  0
 10 40  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 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 26  1  0  0  0  0
 16 21  1  0  0  0  0
 16 29  1  0  0  0  0
 17 22  2  0  0  0  0
 17 30  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 31  1  0  0  0  0
 20 25  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 27  1  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
 27 37  1  0  0  0  0
 27 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00165

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(CO)C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C17H14F3N3O3S/c18-17(19,20)16-9-15(12-3-1-11(10-24)2-4-12)23(22-16)13-5-7-14(8-6-13)27(21,25)26/h1-9,24H,10H2,(H2,21,25,26)

> <INCHI_KEY>
ICRSYPPLGADZKA-UHFFFAOYSA-N

> <FORMULA>
C17H14F3N3O3S

> <MOLECULAR_WEIGHT>
397.372

> <EXACT_MASS>
397.070796634

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
36.11346975798021

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{5-[4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)-1H-pyrazol-1-yl}benzene-1-sulfonamide

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
2.728670617666667

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.965860415073688

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.601071593615696

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4348258029105939

> <JCHEM_POLAR_SURFACE_AREA>
98.21000000000001

> <JCHEM_REFRACTIVITY>
94.00890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{5-[4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl}benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$