
 CHEMBL3342293

 43 45  0  0  0  0  0  0  0  0999 V2000
   -1.0256    1.7770    2.4366 C   0  0  0  0  0
    0.3065    1.7832    2.8681 C   0  0  0  0  0
    0.8979    2.9713    3.2940 C   0  0  0  0  0
    0.1238    4.1335    3.3503 C   0  0  0  0  0
   -1.2085    4.1279    2.9283 C   0  0  0  0  0
   -1.7925    2.9519    2.4436 C   0  0  0  0  0
   -3.1995    2.9597    1.8899 C   0  0  0  0  0
   -4.3662    2.0445    2.9452 S   0  0  0  0  0
   -5.8459    2.1678    1.9588 C   0  0  0  0  0
   -5.7403    2.5368    0.6659 N   0  0  0  0  0
   -6.8860    2.5927   -0.0650 C   0  0  0  0  0
   -8.1535    2.2955    0.4288 C   0  0  0  0  0
   -8.2362    1.9317    1.7737 C   0  0  0  0  0
   -7.0692    1.8579    2.5421 C   0  0  0  0  0
   -9.3127    2.3867   -0.5076 C   0  0  0  0  0
   -9.1217    2.9276   -1.5940 O   0  0  0  0  0
  -10.5060    1.8255   -0.0839 N   0  0  0  0  0
  -11.7102    1.7170   -0.8169 C   0  0  0  0  0
  -11.8891    2.2084   -2.1137 C   0  0  0  0  0
  -13.1026    2.0167   -2.7841 C   0  0  0  0  0
  -14.1380    1.3397   -2.1554 C   0  0  0  0  0
  -13.9882    0.8580   -0.8627 C   0  0  0  0  0
  -12.7762    1.0490   -0.1935 C   0  0  0  0  0
  -15.2940    1.1465   -2.8030 F   0  0  0  0  0
    2.1989    3.1381    3.6719 O   0  0  0  0  0
    3.1153    2.1073    3.3439 C   0  0  0  0  0
    4.3718    2.5782    3.5114 F   0  0  0  0  0
    2.9513    1.0464    4.1620 F   0  0  0  0  0
    2.9918    1.7086    2.0594 F   0  0  0  0  0
   -1.4606    0.8454    2.0780 H   0  0  0  0  0
    0.8505    0.8433    2.8413 H   0  0  0  0  0
    0.5674    5.0622    3.7026 H   0  0  0  0  0
   -1.7762    5.0553    2.9603 H   0  0  0  0  0
   -3.1690    2.5283    0.8831 H   0  0  0  0  0
   -3.5568    3.9914    1.7932 H   0  0  0  0  0
   -6.7400    2.8893   -1.1028 H   0  0  0  0  0
   -9.1776    1.7121    2.2629 H   0  0  0  0  0
   -7.1243    1.5656    3.5869 H   0  0  0  0  0
  -10.5266    1.3825    0.8221 H   0  0  0  0  0
  -11.1027    2.7396   -2.6401 H   0  0  0  0  0
  -13.2369    2.3885   -3.7949 H   0  0  0  0  0
  -14.8105    0.3332   -0.3872 H   0  0  0  0  0
  -12.6784    0.6595    0.8167 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 37  1  0  0  0
 14 38  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 42  1  0  0  0
 23 43  1  0  0  0
 25 26  1  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3342293

>  <PubChem CID>
46897731

>  <Formula>
C20H14F4N2O2S

>  <Molecular Weight>
422.398000

>  <IUPAC Name>
N-(4-fluorophenyl)-6-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC(=CC=C1CSC2=NC=C(C=C2)C(=O)NC3=CC=C(C=C3)F)OC(F)(F)F

>  <Isomeric SMILES>
C1=CC(=CC=C1CSC2=NC=C(C=C2)C(=O)NC3=CC=C(C=C3)F)OC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C20H14F4N2O2S/c21-15-4-6-16(7-5-15)26-19(27)14-3-10-18(25-11-14)29-12-13-1-8-17(9-2-13)28-20(22,23)24/h1-11H,12H2,(H,26,27)

>  <InChI Key>
ALOIAUNKGJPXHI-UHFFFAOYSA-N

