
 CHEMBL3797325

 66 70  0  0  0  0  0  0  0  0999 V2000
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    7.6257    7.1268   -0.9481 N   0  0  0  0  0
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    9.4322    7.2942   -2.1730 C   0  0  0  0  0
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    8.6466    7.1672   -0.0568 N   0  0  0  0  0
   11.0870    7.2936   -0.1892 C   0  0  0  0  0
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   12.5292    7.8728    1.6727 C   0  0  0  0  0
   11.2596    7.8247    1.0971 C   0  0  0  0  0
   12.7277    8.5405    3.2464 Cl  0  0  0  0  0
   14.8323    6.2477   -1.1455 Cl  0  0  0  0  0
    7.2274    7.2248   -3.4631 C   0  0  0  0  0
    7.4875    6.2702   -4.4606 C   0  0  0  0  0
    6.7415    6.3034   -5.6259 C   0  0  0  0  0
    5.7386    7.2410   -5.8002 C   0  0  0  0  0
    5.4504    8.1868   -4.8400 C   0  0  0  0  0
    6.2197    8.1896   -3.6712 C   0  0  0  0  0
    5.0830    7.1276   -6.9978 O   0  0  0  0  0
    5.9313    6.2399   -7.7655 C   0  0  0  0  0
    6.7915    5.4140   -6.8070 C   0  0  0  0  0
    1.2412    0.5870    0.9210 H   0  0  0  0  0
    0.6959   -0.9021    0.1469 H   0  0  0  0  0
    0.5524    0.6484   -0.7046 H   0  0  0  0  0
    3.1581   -0.7798    0.0459 H   0  0  0  0  0
    3.5777   -0.7437   -2.4506 H   0  0  0  0  0
    1.9484   -0.1654   -2.7184 H   0  0  0  0  0
    2.5493   -3.9322   -2.2481 H   0  0  0  0  0
    2.7399    1.9224   -1.1668 H   0  0  0  0  0
    4.1451    3.2019   -2.1614 H   0  0  0  0  0
    4.9071    5.5117   -2.3060 H   0  0  0  0  0
    6.6915    5.1714    1.6177 H   0  0  0  0  0
    5.8631    2.8644    1.7823 H   0  0  0  0  0
    5.6065    7.4779   -1.1968 H   0  0  0  0  0
    6.6253    7.4757    1.6733 H   0  0  0  0  0
    4.9613    7.7515    1.1451 H   0  0  0  0  0
    6.2467    8.8744    0.6681 H   0  0  0  0  0
   10.1126    7.3787   -3.0091 H   0  0  0  0  0
   12.1006    6.3738   -1.8701 H   0  0  0  0  0
   14.6257    7.4260    1.4404 H   0  0  0  0  0
   10.4005    8.2053    1.6464 H   0  0  0  0  0
    8.2626    5.5207   -4.3271 H   0  0  0  0  0
    4.6686    8.9208   -5.0015 H   0  0  0  0  0
    6.0383    8.9654   -2.9308 H   0  0  0  0  0
    5.3083    5.6008   -8.3997 H   0  0  0  0  0
    6.5556    6.8605   -8.4216 H   0  0  0  0  0
    6.3222    4.4516   -6.5806 H   0  0  0  0  0
    7.7998    5.2582   -7.1998 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 46  1  0  0  0
  7  8  1  0  0  0
  7 47  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
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 39 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3797325

>  <PubChem CID>
127046644

>  <Formula>
C30H27Cl2N3O4

>  <Molecular Weight>
564.463000

>  <IUPAC Name>
3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(2,3-dihydro-1-benzofuran-5-yl)pyrazol-1-yl]ethyl]benzoyl]amino]butanoic acid

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(CC(=O)O)NC(=O)C1=CC=C(C=C1)C(C)N2C(=CC(=N2)C3=CC(=CC(=C3)Cl)Cl)C4=CC5=C(C=C4)OCC5

>  <Isomeric SMILES>
CC(CC(=O)O)NC(=O)C1=CC=C(C=C1)C(C)N2C(=CC(=N2)C3=CC(=CC(=C3)Cl)Cl)C4=CC5=C(C=C4)OCC5

>  <InChI Std. ID>
InChI=1S/C30H27Cl2N3O4/c1-17(11-29(36)37)33-30(38)20-5-3-19(4-6-20)18(2)35-27(21-7-8-28-22(12-21)9-10-39-28)16-26(34-35)23-13-24(31)15-25(32)14-23/h3-8,12-18H,9-11H2,1-2H3,(H,33,38)(H,36,37)

>  <InChI Key>
BRBJPXYNJFCDKY-UHFFFAOYSA-N

