
 CHEMBL316187

 59 63  0  0  0  0  0  0  0  0999 V2000
   10.5789    5.4278    2.4837 C   0  0  0  0  0
    9.7085    5.0585    3.5453 O   0  0  0  0  0
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    7.3038    0.9090    0.4187 N   0  0  0  0  0
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    6.2092   -2.3834    1.0257 C   0  0  0  0  0
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    8.6054   -2.3992   -5.9545 O   0  0  0  0  0
    9.4964   -1.2934   -6.2097 C   0  0  0  0  0
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    9.7726    2.2485   -0.6003 O   0  0  0  0  0
   10.8169    0.3917    0.0356 O   0  0  0  0  0
    5.7024    3.3119    5.1462 O   0  0  0  0  0
    4.6604    2.3452    5.0906 C   0  0  0  0  0
   11.3783    6.0442    2.9064 H   0  0  0  0  0
   10.0519    6.0298    1.7359 H   0  0  0  0  0
   11.0464    4.5491    2.0271 H   0  0  0  0  0
    7.8742    4.5935    5.2156 H   0  0  0  0  0
    5.3923    2.2131    2.6304 H   0  0  0  0  0
    9.0574    3.8661    1.1495 H   0  0  0  0  0
    7.4594    2.8283   -0.3973 H   0  0  0  0  0
    5.8688    2.3862    0.1726 H   0  0  0  0  0
    7.8194   -3.2738    2.1711 H   0  0  0  0  0
    6.5551   -5.3097    2.7476 H   0  0  0  0  0
    4.2043   -5.5761    2.0017 H   0  0  0  0  0
    3.1174   -3.7856    0.6692 H   0  0  0  0  0
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    9.0048   -3.0852    0.1887 H   0  0  0  0  0
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    7.3701   -4.1358   -4.2527 H   0  0  0  0  0
    8.9436   -0.5120   -6.7436 H   0  0  0  0  0
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    5.0637    1.3400    4.9292 H   0  0  0  0  0
    3.9200    2.6033    4.3266 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
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  4 40  1  0  0  0
  5  6  2  0  0  0
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  6 41  1  0  0  0
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 36 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL316187

>  <PubChem CID>
44320375

>  <Formula>
C27H23ClN2O6

>  <Molecular Weight>
506.939000

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

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC(=CC(=C1)CN2C(=C(C(=N2)C3=CC=CC=C3)CC4=CC5=C(C=C4Cl)OCO5)C(=O)O)OC

>  <Isomeric SMILES>
COC1=CC(=CC(=C1)CN2C(=C(C(=N2)C3=CC=CC=C3)CC4=CC5=C(C=C4Cl)OCO5)C(=O)O)OC

>  <InChI Std. ID>
InChI=1S/C27H23ClN2O6/c1-33-19-8-16(9-20(12-19)34-2)14-30-26(27(31)32)21(25(29-30)17-6-4-3-5-7-17)10-18-11-23-24(13-22(18)28)36-15-35-23/h3-9,11-13H,10,14-15H2,1-2H3,(H,31,32)

>  <InChI Key>
GJUNCAUBMKTRRC-UHFFFAOYSA-N

