2375
  -OEChem-10051719303D

 43 44  0     1  0  0  0  0  0999 V2000
    2.9018    0.9317   -0.6541 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4013   -3.7222    0.1278 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7862   -2.2514    2.0527 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7148   -1.4582    1.4377 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6509   -2.8540    0.1439 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920    3.6428    0.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389    2.0193   -1.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501    0.5027   -1.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255    3.0255   -0.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862    1.2873    0.6856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6067   -0.8544   -1.8183 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938    2.5236    1.0242 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3391    1.3195    0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476    2.8679    2.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1103    2.3173    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9545   -0.4682   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244    0.8334    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4116   -1.7400   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3027   -0.2673   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755   -0.2156    0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2423   -2.8451   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1335   -1.3721    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574    1.4483   -0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7951   -0.6627    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6033   -2.6610   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458   -0.0543   -0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771    1.0012   -1.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4827   -1.7977    0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5947   -0.4963   -1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2421    1.5296    1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635    0.4193    1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405    3.1950    3.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085    2.0229    3.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356    3.7007    2.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564    0.7817    1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538    3.4790   -0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536   -1.9028   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7328    0.7279   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1341   -0.6803    1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -3.8487   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1930   -1.2294    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041    2.2678   -1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0937    1.4853   -2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  5 28  1  0  0  0  0
  6 12  1  0  0  0  0
  6 36  1  0  0  0  0
  9 15  2  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 35  1  0  0  0  0
 11 29  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
 13 30  1  0  0  0  0
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 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
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 17 23  1  0  0  0  0
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 19 22  2  0  0  0  0
 19 38  1  0  0  0  0
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 23 27  2  0  0  0  0
 23 42  1  0  0  0  0
 24 26  2  0  0  0  0
 24 28  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01128

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)

> <INCHI_KEY>
LKJPYSCBVHEWIU-UHFFFAOYSA-N

> <FORMULA>
C18H14F4N2O4S

> <MOLECULAR_WEIGHT>
430.373

> <EXACT_MASS>
430.061040456

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7246763614676134e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
36.69819406103292

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorobenzenesulfonyl)-2-hydroxy-2-methylpropanamide

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.70929555

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.222331894153326

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.779099611050768

> <JCHEM_PKA_STRONGEST_BASIC>
-4.044979783200156

> <JCHEM_POLAR_SURFACE_AREA>
107.25999999999999

> <JCHEM_REFRACTIVITY>
96.58950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$