
 CHEMBL3794150

 49 53  0  0  0  0  0  0  0  0999 V2000
    2.4809   -0.4318   -2.5261 C   0  0  0  0  0
    3.5229   -0.4122   -1.5306 N   0  0  0  0  0
    3.9930    0.6915   -0.8571 C   0  0  0  0  0
    5.0135    0.1878   -0.0606 C   0  0  0  0  0
    5.7266    1.0613    0.7644 C   0  0  0  0  0
    5.3994    2.4288    0.7539 C   0  0  0  0  0
    4.3670    2.9531   -0.0439 C   0  0  0  0  0
    3.6418    2.0541   -0.8604 C   0  0  0  0  0
    4.0672    4.3788   -0.0656 N   0  0  0  0  0
    3.4286    4.9589   -1.1650 C   0  0  0  0  0
    3.1501    6.2645   -1.2373 C   0  0  0  0  0
    3.5265    7.1553   -0.1768 C   0  0  0  0  0
    4.1441    6.6603    0.9040 C   0  0  0  0  0
    4.4183    5.1985    1.0340 C   0  0  0  0  0
    4.9009    4.8426    2.1084 O   0  0  0  0  0
    3.1985    8.4625   -0.4326 O   0  0  0  0  0
    3.6099    9.4510    0.5152 C   0  0  0  0  0
    3.1316   10.8129    0.0980 C   0  0  0  0  0
    3.4516   11.4289   -1.0973 C   0  0  0  0  0
    2.7457   12.9757   -1.2567 S   0  0  0  0  0
    1.9881   12.8633    0.2730 C   0  0  0  0  0
    2.2802   11.6571    0.8854 C   0  0  0  0  0
    1.1385   13.9734    0.8006 C   0  0  0  0  0
   -0.1229   13.5447    1.0703 F   0  0  0  0  0
    1.6360   14.4620    1.9675 F   0  0  0  0  0
    1.0199   15.0282   -0.0451 F   0  0  0  0  0
    5.1591   -1.1628   -0.2340 N   0  0  0  0  0
    4.2481   -1.5058   -1.1197 C   0  0  0  0  0
    4.0582   -2.9403   -1.6065 C   0  0  0  0  0
    5.2947   -3.8021   -1.7629 C   0  0  0  0  0
    4.3559   -4.0658   -0.6367 C   0  0  0  0  0
    2.8488   -0.9597   -3.4100 H   0  0  0  0  0
    2.2102    0.5866   -2.8114 H   0  0  0  0  0
    1.6122   -0.9441   -2.1056 H   0  0  0  0  0
    6.5295    0.6861    1.3895 H   0  0  0  0  0
    6.0188    3.0690    1.3759 H   0  0  0  0  0
    2.8021    2.3780   -1.4611 H   0  0  0  0  0
    3.1820    4.3297   -2.0116 H   0  0  0  0  0
    2.6631    6.6819   -2.1136 H   0  0  0  0  0
    4.4650    7.2544    1.7478 H   0  0  0  0  0
    4.7053    9.4673    0.5798 H   0  0  0  0  0
    3.1962    9.2123    1.5026 H   0  0  0  0  0
    4.0685   11.0362   -1.8955 H   0  0  0  0  0
    1.8934   11.3905    1.8637 H   0  0  0  0  0
    3.2572   -3.1035   -2.3175 H   0  0  0  0  0
    6.2604   -3.3677   -1.5256 H   0  0  0  0  0
    5.3190   -4.5072   -2.5849 H   0  0  0  0  0
    3.7366   -4.9532   -0.6844 H   0  0  0  0  0
    4.6857   -3.8117    0.3654 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2 28  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
 10 11  2  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
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 12 13  2  0  0  0
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 14 15  2  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
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 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
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 23 24  1  0  0  0
 27 28  2  0  0  0
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 29 31  1  0  0  0
 29 30  1  0  0  0
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 31 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3794150

>  <PubChem CID>
89691065

>  <Formula>
C22H18F3N3O2S

>  <Molecular Weight>
445.460000

>  <IUPAC Name>
1-(2-cyclopropyl-3-methylbenzimidazol-5-yl)-4-[[5-(trifluoromethyl)thiophen-3-yl]methoxy]pyridin-2-one

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1C2=C(C=CC(=C2)N3C=CC(=CC3=O)OCC4=CSC(=C4)C(F)(F)F)N=C1C5CC5

>  <Isomeric SMILES>
CN1C2=C(C=CC(=C2)N3C=CC(=CC3=O)OCC4=CSC(=C4)C(F)(F)F)N=C1C5CC5

>  <InChI Std. ID>
InChI=1S/C22H18F3N3O2S/c1-27-18-9-15(4-5-17(18)26-21(27)14-2-3-14)28-7-6-16(10-20(28)29)30-11-13-8-19(31-12-13)22(23,24)25/h4-10,12,14H,2-3,11H2,1H3

>  <InChI Key>
FXCYREGHIBLSLY-UHFFFAOYSA-N

