
 CHEMBL578189

 72 75  0  0  0  0  0  0  0  0999 V2000
    2.2583    3.2850   -0.0933 C   0  0  0  0  0
    3.1356    4.4950   -0.3565 C   0  0  0  0  0
    3.7809    4.3986   -1.7182 C   0  0  0  0  0
    3.1699    4.9030   -2.7611 N   0  0  0  0  0
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    5.6462    3.6770   -3.0849 N   0  0  0  0  0
    5.0596    3.7360   -1.8497 C   0  0  0  0  0
    5.7769    3.1423   -0.9270 N   0  0  0  0  0
    6.9151    2.6833   -1.5851 C   0  0  0  0  0
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    7.7906    2.8509   -4.0515 C   0  0  0  0  0
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    7.9322    1.9439   -0.7436 C   0  0  0  0  0
    9.0188    1.1515   -1.4629 C   0  0  0  0  0
    8.4823    2.8636    0.2767 N   0  0  0  0  0
    9.4561    3.8787   -0.1553 C   0  0  0  0  0
    8.9106    5.2994   -0.1928 C   0  0  0  0  0
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   11.3542    6.2637   -0.1665 O   0  0  0  0  0
   10.1244    6.1036   -2.3632 O   0  0  0  0  0
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    8.0954    2.8891    1.6150 C   0  0  0  0  0
    8.5266    3.7588    2.3818 O   0  0  0  0  0
    7.1795    1.8059    2.1785 C   0  0  0  0  0
    7.9655    0.6619    2.7818 C   0  0  0  0  0
    8.4764    0.7729    4.0829 C   0  0  0  0  0
    9.2462   -0.2520    4.6331 C   0  0  0  0  0
    9.5361   -1.4037    3.9102 C   0  0  0  0  0
    9.0264   -1.5183    2.6066 C   0  0  0  0  0
    8.2446   -0.4997    2.0517 C   0  0  0  0  0
   10.3885   -2.4949    4.4855 C   0  0  0  0  0
    9.7790   -3.7135    4.4053 F   0  0  0  0  0
   11.5641   -2.6349    3.8080 F   0  0  0  0  0
   10.7293   -2.3426    5.7926 F   0  0  0  0  0
    9.7096   -0.0983    5.8801 F   0  0  0  0  0
    1.7881    3.3630    0.8918 H   0  0  0  0  0
    2.8417    2.3590   -0.1227 H   0  0  0  0  0
    1.4663    3.2034   -0.8452 H   0  0  0  0  0
    3.9069    4.5800    0.4162 H   0  0  0  0  0
    2.5281    5.4064   -0.3183 H   0  0  0  0  0
    3.2445    5.2121   -4.8338 H   0  0  0  0  0
    5.4554    4.1328   -5.1555 H   0  0  0  0  0
    7.5248    0.7056   -4.1771 H   0  0  0  0  0
    9.0675    0.4207   -6.0737 H   0  0  0  0  0
    9.7478    4.6814   -6.1630 H   0  0  0  0  0
    8.2637    4.9612   -4.2294 H   0  0  0  0  0
    7.3449    1.1764   -0.2398 H   0  0  0  0  0
    9.6257    1.7610   -2.1367 H   0  0  0  0  0
    8.5790    0.3380   -2.0485 H   0  0  0  0  0
    9.7007    0.6950   -0.7362 H   0  0  0  0  0
    9.8576    3.6077   -1.1348 H   0  0  0  0  0
   10.3027    3.8316    0.5418 H   0  0  0  0  0
    8.7046    5.6843    0.8090 H   0  0  0  0  0
    8.0000    5.3721   -0.7939 H   0  0  0  0  0
    9.2773    8.1239    0.3907 H   0  0  0  0  0
    8.5070    8.0516   -1.2175 H   0  0  0  0  0
   11.3546    9.0466   -0.6261 H   0  0  0  0  0
    9.9691   10.0652   -1.0540 H   0  0  0  0  0
   10.6438    8.9317   -2.2403 H   0  0  0  0  0
    6.4371    1.4523    1.4609 H   0  0  0  0  0
    6.5733    2.2746    2.9664 H   0  0  0  0  0
    8.2928    1.6650    4.6784 H   0  0  0  0  0
    9.2435   -2.4076    2.0154 H   0  0  0  0  0
    7.8637   -0.6289    1.0421 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  3  1  0  0  0
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  3  8  1  0  0  0
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  5  6  2  0  0  0
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 34 35  1  0  0  0
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 39 41  1  0  0  0
 39 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL578189

>  <PubChem CID>
45486525

>  <Formula>
C30H29F4N5O3S

>  <Molecular Weight>
615.648000

>  <IUPAC Name>
N-[(1R)-1-[3-(4-cyanophenyl)-8-ethylimidazo[1,2-a]pyrazin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCC1=NC=CN2C1=NC(=C2C3=CC=C(C=C3)C#N)C(C)N(CCS(=O)(=O)CC)C(=O)CC4=CC(=C(C=C4)C(F)(F)F)F

>  <Isomeric SMILES>
CCC1=NC=CN2C1=NC(=C2C3=CC=C(C=C3)C#N)[C@@H](C)N(CCS(=O)(=O)CC)C(=O)CC4=CC(=C(C=C4)C(F)(F)F)F

>  <InChI Std. ID>
InChI=1S/C30H29F4N5O3S/c1-4-25-29-37-27(28(39(29)13-12-36-25)22-9-6-20(18-35)7-10-22)19(3)38(14-15-43(41,42)5-2)26(40)17-21-8-11-23(24(31)16-21)30(32,33)34/h6-13,16,19H,4-5,14-15,17H2,1-3H3/t19-/m1/s1

>  <InChI Key>
BFGBZPORMXRQPQ-LJQANCHMSA-N

