
 CHEMBL315280

 58 62  0  0  0  0  0  0  0  0999 V2000
    7.9170    1.7152    6.2239 C   0  0  0  0  0
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    8.7125   -6.0036   -2.3945 O   0  0  0  0  0
    9.0319    1.3535   -0.2221 C   0  0  0  0  0
   10.1835    0.9558   -0.1451 O   0  0  0  0  0
    8.7912    2.6796   -0.2290 O   0  0  0  0  0
    3.2924    1.5025    2.2592 Cl  0  0  0  0  0
    8.4507    0.8471    6.6274 H   0  0  0  0  0
    8.0949    2.5746    6.8807 H   0  0  0  0  0
    4.1206    1.1674    4.9125 H   0  0  0  0  0
    8.1559    2.3654    2.2514 H   0  0  0  0  0
    6.5223    3.0210    0.3556 H   0  0  0  0  0
    4.9365    2.3404    0.2905 H   0  0  0  0  0
    4.3935   -2.3382    0.5754 H   0  0  0  0  0
    1.9474   -2.7139    0.5061 H   0  0  0  0  0
    0.4667   -1.0688   -0.6187 H   0  0  0  0  0
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    3.8817    1.3178   -1.6494 H   0  0  0  0  0
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  1  2  1  0  0  0
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  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL315280

>  <PubChem CID>
44320212

>  <Formula>
C27H21ClN2O7

>  <Molecular Weight>
520.922000

>  <IUPAC Name>
2-[[2-(carboxymethoxy)phenyl]methyl]-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-phenylpyrazole-3-carboxylic acid

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1OC2=C(O1)C=C(C(=C2)CC3=C(N(N=C3C4=CC=CC=C4)CC5=CC=CC=C5OCC(=O)O)C(=O)O)Cl

>  <Isomeric SMILES>
C1OC2=C(O1)C=C(C(=C2)CC3=C(N(N=C3C4=CC=CC=C4)CC5=CC=CC=C5OCC(=O)O)C(=O)O)Cl

>  <InChI Std. ID>
InChI=1S/C27H21ClN2O7/c28-20-12-23-22(36-15-37-23)11-18(20)10-19-25(16-6-2-1-3-7-16)29-30(26(19)27(33)34)13-17-8-4-5-9-21(17)35-14-24(31)32/h1-9,11-12H,10,13-15H2,(H,31,32)(H,33,34)

>  <InChI Key>
AHXPDBYIMNNPOY-UHFFFAOYSA-N

