
 CHEMBL86505

 62 66  0  0  0  0  0  0  0  0999 V2000
    6.4106    6.7372    5.9574 C   0  0  0  0  0
    6.1252    5.5182    5.2820 O   0  0  0  0  0
    6.0955    5.5704    3.9158 C   0  0  0  0  0
    5.5055    4.4699    3.2933 C   0  0  0  0  0
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    5.8777    5.4610    1.0999 C   0  0  0  0  0
    6.4794    6.5560    1.7399 C   0  0  0  0  0
    6.5963    6.6073    3.1330 C   0  0  0  0  0
    5.7455    5.4276   -0.4039 C   0  0  0  0  0
    6.9685    4.9722   -1.0645 N   0  0  0  0  0
    8.0647    5.6982   -1.4681 C   0  0  0  0  0
    8.9063    4.7828   -2.1111 C   0  0  0  0  0
    8.2633    3.5164   -1.9378 C   0  0  0  0  0
    7.0764    3.6560   -1.3366 N   0  0  0  0  0
    8.7217    2.1849   -2.3213 C   0  0  0  0  0
    9.9559    1.6956   -1.8747 C   0  0  0  0  0
   10.3865    0.4210   -2.2518 C   0  0  0  0  0
    9.5833   -0.3747   -3.0683 C   0  0  0  0  0
    8.3449    0.0968   -3.5012 C   0  0  0  0  0
    7.9123    1.3700   -3.1241 C   0  0  0  0  0
   10.2067    5.0710   -2.8141 C   0  0  0  0  0
    9.8498    5.5510   -4.2109 C   0  0  0  0  0
    9.5092    6.9087   -4.3983 C   0  0  0  0  0
    9.0954    7.3344   -5.6423 C   0  0  0  0  0
    9.0443    6.4826   -6.7141 C   0  0  0  0  0
    9.4231    5.1650   -6.6035 C   0  0  0  0  0
    9.8343    4.6995   -5.3454 C   0  0  0  0  0
   10.3752    3.0615   -5.2760 Cl  0  0  0  0  0
    8.6068    7.0972   -7.8447 O   0  0  0  0  0
    8.3512    8.4281   -7.3487 C   0  0  0  0  0
    8.6970    8.5950   -5.9575 O   0  0  0  0  0
    8.3022    7.0956   -1.2554 C   0  0  0  0  0
    9.3759    7.6528   -1.0872 O   0  0  0  0  0
    7.1773    7.8312   -1.3406 O   0  0  0  0  0
    4.7423    3.3667    1.3134 O   0  0  0  0  0
    5.5213    2.1709    1.3186 C   0  0  0  0  0
    5.0078    1.1801    2.3434 C   0  0  0  0  0
    5.4582    0.9929    3.4636 O   0  0  0  0  0
    3.9258    0.4885    1.9279 O   0  0  0  0  0
    6.2710    6.5669    7.0291 H   0  0  0  0  0
    5.7189    7.5308    5.6536 H   0  0  0  0  0
    7.4510    7.0399    5.8009 H   0  0  0  0  0
    5.0996    3.6705    3.9074 H   0  0  0  0  0
    6.8548    7.3974    1.1659 H   0  0  0  0  0
    7.0800    7.4727    3.5737 H   0  0  0  0  0
    5.4621    6.4062   -0.7971 H   0  0  0  0  0
    4.9392    4.7548   -0.7205 H   0  0  0  0  0
   10.5861    2.2976   -1.2255 H   0  0  0  0  0
   11.3479    0.0487   -1.9079 H   0  0  0  0  0
    9.9210   -1.3645   -3.3643 H   0  0  0  0  0
    7.7158   -0.5239   -4.1336 H   0  0  0  0  0
    6.9441    1.7313   -3.4637 H   0  0  0  0  0
   10.8646    4.1996   -2.8398 H   0  0  0  0  0
   10.7757    5.8453   -2.2869 H   0  0  0  0  0
    9.5644    7.6269   -3.5890 H   0  0  0  0  0
    9.4042    4.5137   -7.4703 H   0  0  0  0  0
    8.9317    9.1428   -7.9426 H   0  0  0  0  0
    7.2847    8.6503   -7.4733 H   0  0  0  0  0
    7.5075    8.7521   -1.2730 H   0  0  0  0  0
    6.5921    2.3430    1.4891 H   0  0  0  0  0
    5.4371    1.7074    0.3291 H   0  0  0  0  0
    3.6935   -0.0704    2.6983 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  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 21  1  0  0  0
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 29 30  1  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 59  1  0  0  0
 35 36  1  0  0  0
 36 37  1  0  0  0
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 36 61  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL86505

>  <PubChem CID>
44320777

>  <Formula>
C28H23ClN2O8

>  <Molecular Weight>
550.948000

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

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C28H23ClN2O8/c1-36-19-8-7-17(22(11-19)37-14-25(32)33)13-31-27(28(34)35)20(26(30-31)16-5-3-2-4-6-16)9-18-10-23-24(12-21(18)29)39-15-38-23/h2-8,10-12H,9,13-15H2,1H3,(H,32,33)(H,34,35)

>  <InChI Key>
GDUWPEWMOIVHCU-UHFFFAOYSA-N

