
 CHEMBL3685924

 60 62  0  0  0  0  0  0  0  0999 V2000
    0.8395    1.8343   -0.0623 C   0  0  0  0  0
    2.2604    1.4786    0.3433 C   0  0  0  0  0
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    3.2494   -2.4111   -1.9576 O   0  0  0  0  0
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    7.7289    1.7771   -0.0488 C   0  0  0  0  0
    8.4299    1.8383   -1.3912 C   0  0  0  0  0
    8.9087    3.0683   -1.8643 C   0  0  0  0  0
    9.6384    3.1446   -3.0546 C   0  0  0  0  0
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    8.6848    0.6933   -2.1580 C   0  0  0  0  0
   10.7370    2.1298   -4.9236 N   0  0  0  0  0
   11.5207    1.2284   -5.6069 C   0  0  0  0  0
   11.8391    1.4636   -6.7720 O   0  0  0  0  0
   12.1194    0.0391   -4.9429 C   0  0  0  0  0
   12.4059   -1.0858   -5.7280 C   0  0  0  0  0
   13.0468   -2.1953   -5.1662 C   0  0  0  0  0
   13.4065   -2.1851   -3.8135 C   0  0  0  0  0
   13.1428   -1.0559   -3.0339 C   0  0  0  0  0
   12.5216    0.0602   -3.6011 C   0  0  0  0  0
   14.1925   -3.5206   -3.0500 Cl  0  0  0  0  0
   13.3811   -3.5395   -6.1990 Cl  0  0  0  0  0
    0.2910    2.2371    0.7951 H   0  0  0  0  0
    0.3024    0.9525   -0.4256 H   0  0  0  0  0
    0.8353    2.5911   -0.8531 H   0  0  0  0  0
    2.2293    0.7528    1.1652 H   0  0  0  0  0
    2.7559    2.3760    0.7341 H   0  0  0  0  0
    3.0702    1.6288   -1.6572 H   0  0  0  0  0
    2.5587    0.0103   -1.2132 H   0  0  0  0  0
    3.2550   -1.7393    0.6171 H   0  0  0  0  0
    4.7374   -2.6013    0.9208 H   0  0  0  0  0
    4.8097   -3.9335   -2.2123 H   0  0  0  0  0
    8.2894   -0.5309    1.2314 H   0  0  0  0  0
    6.1363   -2.2327    2.5535 H   0  0  0  0  0
    6.5931   -0.6094    3.0854 H   0  0  0  0  0
    7.7808   -1.9225    3.1066 H   0  0  0  0  0
    7.0016   -3.1253    0.3012 H   0  0  0  0  0
    8.6551   -2.8687    0.8526 H   0  0  0  0  0
    8.1130   -2.1505   -0.6669 H   0  0  0  0  0
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    8.7223    3.9838   -1.3047 H   0  0  0  0  0
   10.0024    4.1147   -3.3843 H   0  0  0  0  0
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    8.2946   -0.2737   -1.8562 H   0  0  0  0  0
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   13.4336   -1.0305   -1.9857 H   0  0  0  0  0
   12.3707    0.9445   -2.9863 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
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  7  8  2  0  0  0
  7 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 43  1  0  0  0
 13 15  1  0  0  0
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 24 25  2  0  0  0
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 27 28  1  0  0  0
 27 58  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
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 31 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3685924

>  <PubChem CID>
58071841

>  <Formula>
C25H27Cl2N3O3

>  <Molecular Weight>
488.409000

>  <IUPAC Name>
2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCC1=NN(C(=C1CC(=O)O)C(C)C)CC2=CC=C(C=C2)NC(=O)C3=CC(=C(C=C3)Cl)Cl

>  <Isomeric SMILES>
CCCC1=NN(C(=C1CC(=O)O)C(C)C)CC2=CC=C(C=C2)NC(=O)C3=CC(=C(C=C3)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C25H27Cl2N3O3/c1-4-5-22-19(13-23(31)32)24(15(2)3)30(29-22)14-16-6-9-18(10-7-16)28-25(33)17-8-11-20(26)21(27)12-17/h6-12,15H,4-5,13-14H2,1-3H3,(H,28,33)(H,31,32)

>  <InChI Key>
AHHJZBZZFDOTPY-UHFFFAOYSA-N

