
 CHEMBL312854

 60 65  0  0  0  0  0  0  0  0999 V2000
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    6.7492    5.8378   -2.8238 C   0  0  0  0  0
    7.9185    4.5943   -2.5708 Cl  0  0  0  0  0
    5.7354    8.1424   -5.4968 O   0  0  0  0  0
    4.7568    9.1330   -5.1193 C   0  0  0  0  0
    4.3304    9.0207   -3.7450 O   0  0  0  0  0
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    3.2497    7.1853    0.7699 O   0  0  0  0  0
    1.5604    6.3421   -0.4061 O   0  0  0  0  0
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    1.4735   -0.0184    3.8063 O   0  0  0  0  0
    2.3913    1.2790    5.1247 H   0  0  0  0  0
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    0.2800    5.4526    1.5931 H   0  0  0  0  0
    0.4855    3.5749    5.4532 H   0  0  0  0  0
   -0.9159    7.5268    3.9599 H   0  0  0  0  0
    0.7280    4.1263   -0.4410 H   0  0  0  0  0
    1.1545    2.4408   -0.3243 H   0  0  0  0  0
    7.1302    3.1892    0.9563 H   0  0  0  0  0
    9.0829    1.7415    0.5281 H   0  0  0  0  0
    9.0443    0.1089   -1.3395 H   0  0  0  0  0
    7.0320   -0.0782   -2.7816 H   0  0  0  0  0
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    2.3795   -0.7311    2.1260 H   0  0  0  0  0
    3.3258    0.4836    2.9902 H   0  0  0  0  0
  1 39  1  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
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  3 37  1  0  0  0
  4  5  2  0  0  0
  4 11  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
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  8 10  1  0  0  0
  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL312854

>  <PubChem CID>
44320291

>  <Formula>
C28H21ClN2O8

>  <Molecular Weight>
548.932000

>  <IUPAC Name>
2-[(6-carboxy-4H-1,3-benzodioxin-8-yl)methyl]-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-phenylpyrazole-3-carboxylic acid

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1C2=C(C(=CC(=C2)C(=O)O)CN3C(=C(C(=N3)C4=CC=CC=C4)CC5=CC6=C(C=C5Cl)OCO6)C(=O)O)OCO1

>  <Isomeric SMILES>
C1C2=C(C(=CC(=C2)C(=O)O)CN3C(=C(C(=N3)C4=CC=CC=C4)CC5=CC6=C(C=C5Cl)OCO6)C(=O)O)OCO1

>  <InChI Std. ID>
InChI=1S/C28H21ClN2O8/c29-21-10-23-22(37-14-38-23)9-16(21)8-20-24(15-4-2-1-3-5-15)30-31(25(20)28(34)35)11-18-6-17(27(32)33)7-19-12-36-13-39-26(18)19/h1-7,9-10H,8,11-14H2,(H,32,33)(H,34,35)

>  <InChI Key>
CNNRQVOYWFOJPP-UHFFFAOYSA-N

