
 CHEMBL3658279

 41 43  0  0  0  0  0  0  0  0999 V2000
   -0.8368    2.6189    0.6664 C   0  0  0  0  0
    0.3530    3.2004    1.1161 C   0  0  0  0  0
    0.3957    4.5617    1.3844 C   0  0  0  0  0
   -0.7270    5.3571    1.2015 C   0  0  0  0  0
   -1.9143    4.7774    0.7472 C   0  0  0  0  0
   -1.9823    3.4000    0.4877 C   0  0  0  0  0
   -3.2241    2.8883    0.0552 N   0  0  0  0  0
   -3.5697    1.5561   -0.0894 C   0  0  0  0  0
   -2.8772    0.5825    0.1731 O   0  0  0  0  0
   -4.9571    1.3158   -0.5517 C   0  0  0  0  0
   -5.6336    0.2002   -0.0759 C   0  0  0  0  0
   -6.9134   -0.1083   -0.4066 N   0  0  0  0  0
   -7.5430    0.7190   -1.2734 C   0  0  0  0  0
   -6.9360    1.8482   -1.8128 C   0  0  0  0  0
   -5.6215    2.1485   -1.4520 C   0  0  0  0  0
   -9.2306    0.3485   -1.7069 S   0  0  0  0  0
   -9.2342   -1.4485   -1.4006 C   0  0  0  0  0
   -8.2543   -2.1693   -2.3138 C   0  0  0  0  0
   -8.0931   -1.8462   -3.4929 O   0  0  0  0  0
   -7.4948   -3.3543   -1.8022 C   0  0  0  0  0
   -6.5156   -3.9136   -2.6397 C   0  0  0  0  0
   -5.7909   -5.0257   -2.2221 C   0  0  0  0  0
   -6.0257   -5.5902   -0.9762 C   0  0  0  0  0
   -6.9910   -5.0509   -0.1339 C   0  0  0  0  0
   -7.7304   -3.9354   -0.5462 C   0  0  0  0  0
   -5.3300   -6.6629   -0.5763 F   0  0  0  0  0
   -4.8661   -5.5519   -3.0364 F   0  0  0  0  0
    1.5326    5.1157    1.8243 F   0  0  0  0  0
   -0.8331    1.5531    0.4589 H   0  0  0  0  0
    1.2426    2.5946    1.2584 H   0  0  0  0  0
   -0.6735    6.4194    1.4170 H   0  0  0  0  0
   -2.7846    5.4150    0.6153 H   0  0  0  0  0
   -3.9598    3.5733   -0.0574 H   0  0  0  0  0
   -5.1584   -0.4923    0.6160 H   0  0  0  0  0
   -7.4685    2.4805   -2.5172 H   0  0  0  0  0
   -5.1315    3.0072   -1.9011 H   0  0  0  0  0
  -10.2354   -1.8382   -1.6090 H   0  0  0  0  0
   -9.0238   -1.6031   -0.3422 H   0  0  0  0  0
   -6.3097   -3.4939   -3.6216 H   0  0  0  0  0
   -7.1650   -5.5038    0.8379 H   0  0  0  0  0
   -8.4827   -3.5533    0.1365 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 35  1  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 17 38  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 40  1  0  0  0
 25 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3658279

>  <PubChem CID>
91937272

>  <Formula>
C20H13F3N2O2S

>  <Molecular Weight>
402.391000

>  <IUPAC Name>
6-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC(=CC=C1NC(=O)C2=CN=C(C=C2)SCC(=O)C3=CC(=C(C=C3)F)F)F

>  <Isomeric SMILES>
C1=CC(=CC=C1NC(=O)C2=CN=C(C=C2)SCC(=O)C3=CC(=C(C=C3)F)F)F

>  <InChI Std. ID>
InChI=1S/C20H13F3N2O2S/c21-14-3-5-15(6-4-14)25-20(27)13-2-8-19(24-10-13)28-11-18(26)12-1-7-16(22)17(23)9-12/h1-10H,11H2,(H,25,27)

>  <InChI Key>
ATMVQEHTDOIWFZ-UHFFFAOYSA-N

