
 CHEMBL2159334

 62 65  0  0  0  0  0  0  0  0999 V2000
    2.4415    0.1574   -2.1371 C   0  0  0  0  0
    2.4722    0.2231   -0.6066 C   0  0  0  0  0
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    5.8958   -3.6020    2.1341 C   0  0  0  0  0
    5.4004   -4.6364    2.5716 O   0  0  0  0  0
    7.2313   -3.3420    2.3283 N   0  0  0  0  0
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    7.6854   -1.2585    3.5698 C   0  0  0  0  0
    8.4273    0.0405    3.4743 C   0  0  0  0  0
    9.6161    0.2027    3.6804 O   0  0  0  0  0
    7.6479    1.0569    3.0672 O   0  0  0  0  0
    2.8130    1.5814   -0.1524 N   0  0  0  0  0
    1.9547    2.5705    0.2808 C   0  0  0  0  0
    2.7698    3.6535    0.5521 C   0  0  0  0  0
    4.0893    3.2606    0.2162 C   0  0  0  0  0
    4.0934    2.0077   -0.2546 N   0  0  0  0  0
    5.3243    4.0439    0.2918 C   0  0  0  0  0
    5.4142    5.1781    1.1096 C   0  0  0  0  0
    6.6003    5.9135    1.1606 C   0  0  0  0  0
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    6.4466    3.6637   -0.4616 C   0  0  0  0  0
    8.9852    3.9285   -1.3387 Cl  0  0  0  0  0
    6.6953    7.3012    2.1747 Cl  0  0  0  0  0
    0.5012    2.4789    0.3288 C   0  0  0  0  0
   -0.1482    1.6246    1.2219 C   0  0  0  0  0
   -1.5433    1.5290    1.2127 C   0  0  0  0  0
   -2.3089    2.2902    0.3232 C   0  0  0  0  0
   -1.6632    3.1745   -0.5400 C   0  0  0  0  0
   -0.2668    3.2663   -0.5360 C   0  0  0  0  0
   -3.6551    2.0793    0.4075 O   0  0  0  0  0
   -4.4769    2.6759   -0.5824 C   0  0  0  0  0
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   -4.0909    2.3123   -1.8247 F   0  0  0  0  0
    1.6841    0.8427   -2.5348 H   0  0  0  0  0
    2.1943   -0.8529   -2.4808 H   0  0  0  0  0
    3.3982    0.4448   -2.5863 H   0  0  0  0  0
    1.4492    0.0189   -0.2735 H   0  0  0  0  0
    4.9227   -0.8237   -1.4527 H   0  0  0  0  0
    6.3384   -2.4639   -0.3089 H   0  0  0  0  0
    3.5204   -2.6691    2.9397 H   0  0  0  0  0
    2.0604   -1.0562    1.7843 H   0  0  0  0  0
    7.6833   -4.0831    2.8528 H   0  0  0  0  0
    7.5867   -1.4740    1.4265 H   0  0  0  0  0
    8.9758   -2.2642    2.1593 H   0  0  0  0  0
    8.0504   -1.8019    4.4486 H   0  0  0  0  0
    6.6221   -1.0644    3.7468 H   0  0  0  0  0
    8.2510    1.8286    3.0091 H   0  0  0  0  0
    2.4381    4.6173    0.9123 H   0  0  0  0  0
    4.5710    5.4908    1.7198 H   0  0  0  0  0
    8.6254    6.1170    0.4475 H   0  0  0  0  0
    6.3980    2.7836   -1.1008 H   0  0  0  0  0
    0.4201    1.0261    1.9295 H   0  0  0  0  0
   -2.0360    0.8482    1.9041 H   0  0  0  0  0
   -2.2054    3.8099   -1.2346 H   0  0  0  0  0
    0.2186    3.9546   -1.2260 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2 17  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  5  6  2  0  0  0
  5 46  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 47  1  0  0  0
  8 48  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
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 12 13  1  0  0  0
 12 50  1  0  0  0
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 30 35  1  0  0  0
 31 32  1  0  0  0
 31 59  1  0  0  0
 32 33  2  0  0  0
 32 60  1  0  0  0
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 34 35  2  0  0  0
 34 61  1  0  0  0
 35 62  1  0  0  0
 36 37  1  0  0  0
 37 40  1  0  0  0
 37 39  1  0  0  0
 37 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2159334

>  <PubChem CID>
60170854

>  <Formula>
C28H22Cl2F3N3O4

>  <Molecular Weight>
592.396000

>  <IUPAC Name>
3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)C(=O)NCCC(=O)O)N2C(=CC(=N2)C3=CC(=CC(=C3)Cl)Cl)C4=CC=C(C=C4)OC(F)(F)F

>  <Isomeric SMILES>
CC(C1=CC=C(C=C1)C(=O)NCCC(=O)O)N2C(=CC(=N2)C3=CC(=CC(=C3)Cl)Cl)C4=CC=C(C=C4)OC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C28H22Cl2F3N3O4/c1-16(17-2-4-19(5-3-17)27(39)34-11-10-26(37)38)36-25(18-6-8-23(9-7-18)40-28(31,32)33)15-24(35-36)20-12-21(29)14-22(30)13-20/h2-9,12-16H,10-11H2,1H3,(H,34,39)(H,37,38)

>  <InChI Key>
AYWGEISQTISXEW-UHFFFAOYSA-N

