
 CHEMBL2402156

 55 57  0  0  0  0  0  0  0  0999 V2000
    8.5230   -0.1083    3.4763 C   0  0  0  0  0
    7.0566    0.1249    3.1541 C   0  0  0  0  0
    6.8492    1.4379    2.6031 O   0  0  0  0  0
    7.1750    1.5692    1.2986 C   0  0  0  0  0
    7.5699    0.6957    0.5456 O   0  0  0  0  0
    6.8623    2.9302    0.8314 C   0  0  0  0  0
    7.1896    4.0967    1.5110 C   0  0  0  0  0
    6.8235    5.3222    1.0116 N   0  0  0  0  0
    6.1938    5.4349   -0.1822 C   0  0  0  0  0
    5.8812    4.2933   -0.9236 C   0  0  0  0  0
    6.2163    3.0373   -0.4069 C   0  0  0  0  0
    5.2125    4.3662   -2.1865 C   0  0  0  0  0
    4.6984    4.3872   -3.2273 N   0  0  0  0  0
    5.8827    6.7284   -0.6524 N   0  0  0  0  0
    6.8957    7.1769   -1.6508 C   0  0  0  0  0
    6.5379    8.5804   -2.1898 C   0  0  0  0  0
    6.4029    9.5362   -1.0799 N   0  0  0  0  0
    5.3994    9.1079   -0.1001 C   0  0  0  0  0
    5.7440    7.7143    0.4625 C   0  0  0  0  0
    7.4967   10.2439   -0.5997 C   0  0  0  0  0
    7.6690   10.4996    0.5924 O   0  0  0  0  0
    8.3684   10.6477   -1.5726 N   0  0  0  0  0
    9.5937   11.3647   -1.2695 C   0  0  0  0  0
   10.7709   10.4353   -0.9475 C   0  0  0  0  0
   11.1512    9.5671   -2.1188 C   0  0  0  0  0
   11.9096    9.8983   -3.2255 C   0  0  0  0  0
   12.0271    8.8159   -4.1460 C   0  0  0  0  0
   11.3682    7.6905   -3.7063 C   0  0  0  0  0
   10.6400    7.9318   -2.1817 S   0  0  0  0  0
    7.9872    4.1085    2.8041 C   0  0  0  0  0
    8.8493    5.1668    2.8725 F   0  0  0  0  0
    7.1962    4.2079    3.9097 F   0  0  0  0  0
    8.7794    3.0173    2.9960 F   0  0  0  0  0
    8.6681   -1.0909    3.9341 H   0  0  0  0  0
    8.8933    0.6591    4.1635 H   0  0  0  0  0
    9.1424   -0.0529    2.5754 H   0  0  0  0  0
    6.4672    0.0678    4.0750 H   0  0  0  0  0
    6.6694   -0.6441    2.4753 H   0  0  0  0  0
    5.9766    2.1340   -0.9701 H   0  0  0  0  0
    6.9494    6.4877   -2.5005 H   0  0  0  0  0
    7.8827    7.2060   -1.1746 H   0  0  0  0  0
    7.2978    8.8954   -2.9088 H   0  0  0  0  0
    5.5749    8.5502   -2.7131 H   0  0  0  0  0
    5.3225    9.8371    0.7135 H   0  0  0  0  0
    4.4316    9.0796   -0.6150 H   0  0  0  0  0
    6.6760    7.7892    1.0378 H   0  0  0  0  0
    4.9392    7.3981    1.1375 H   0  0  0  0  0
    7.9626   10.7963   -2.4845 H   0  0  0  0  0
    9.4126   12.0339   -0.4208 H   0  0  0  0  0
    9.8233   11.9882   -2.1408 H   0  0  0  0  0
   10.5377    9.8206   -0.0697 H   0  0  0  0  0
   11.6391   11.0495   -0.6761 H   0  0  0  0  0
   12.3533   10.8753   -3.3759 H   0  0  0  0  0
   12.5687    8.8597   -5.0827 H   0  0  0  0  0
   11.2891    6.7324   -4.2012 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 39  1  0  0  0
 12 13  3  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  2  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
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 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2402156

>  <PubChem CID>
24752558

>  <Formula>
C21H22F3N5O3S

>  <Molecular Weight>
481.494000

>  <IUPAC Name>
ethyl 5-cyano-6-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCOC(=O)C1=C(N=C(C(=C1)C#N)N2CCN(CC2)C(=O)NCCC3=CC=CS3)C(F)(F)F

>  <Isomeric SMILES>
CCOC(=O)C1=C(N=C(C(=C1)C#N)N2CCN(CC2)C(=O)NCCC3=CC=CS3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C21H22F3N5O3S/c1-2-32-19(30)16-12-14(13-25)18(27-17(16)21(22,23)24)28-7-9-29(10-8-28)20(31)26-6-5-15-4-3-11-33-15/h3-4,11-12H,2,5-10H2,1H3,(H,26,31)

>  <InChI Key>
BLGPKCWUDJSVOF-UHFFFAOYSA-N

