
 CHEMBL3403505

 65 69  0  0  0  0  0  0  0  0999 V2000
    0.0142    1.6614    0.7008 C   0  0  0  0  0
    1.2340    1.3022    1.3560 O   0  0  0  0  0
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    1.2818   -0.1968   -2.1237 C   0  0  0  0  0
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    6.1067   -2.4165    2.3171 N   0  0  0  0  0
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    8.2580   -3.1923    3.2332 C   0  0  0  0  0
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    9.0656   -3.4111    5.6991 C   0  0  0  0  0
    8.7987   -4.9060    5.6528 C   0  0  0  0  0
    7.5963   -5.1843    4.7674 C   0  0  0  0  0
    7.8289   -4.6830    3.3445 C   0  0  0  0  0
    8.8801   -3.0105    1.8470 C   0  0  0  0  0
    8.5327   -3.6045    0.8365 O   0  0  0  0  0
    9.8234   -2.0542    1.7639 O   0  0  0  0  0
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    0.1934    2.1180   -0.2809 H   0  0  0  0  0
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    5.1066    4.8574    1.0570 H   0  0  0  0  0
    2.7662    5.6027    1.0329 H   0  0  0  0  0
    0.9516    3.9796    1.1888 H   0  0  0  0  0
    7.6123    2.4419    2.4169 H   0  0  0  0  0
    6.2457    3.3534    3.0739 H   0  0  0  0  0
    7.1575    3.9687    1.6473 H   0  0  0  0  0
    5.4894    0.3846    3.0390 H   0  0  0  0  0
    2.3953   -3.1661    1.5858 H   0  0  0  0  0
    0.9556   -5.1117    1.4022 H   0  0  0  0  0
   -0.9062   -3.4043   -2.0678 H   0  0  0  0  0
    1.0887    0.5296   -2.9088 H   0  0  0  0  0
    2.9075    0.8900   -1.2709 H   0  0  0  0  0
    6.1436   -3.2179    1.6981 H   0  0  0  0  0
    9.4620   -1.7641    4.3872 H   0  0  0  0  0
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    8.6079   -5.3157    2.8957 H   0  0  0  0  0
    6.9211   -4.8835    2.7634 H   0  0  0  0  0
   10.0687   -2.0252    0.8157 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  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 11  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
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 31 32  1  0  0  0
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 31 56  1  0  0  0
 32 33  1  0  0  0
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 33 34  1  0  0  0
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 34 35  1  0  0  0
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 36 38  1  0  0  0
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 38 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3403505

>  <PubChem CID>
118729838

>  <Formula>
C28H27ClN4O5

>  <Molecular Weight>
534.997000

>  <IUPAC Name>
1-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylic acid

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=C(C(=CC=C1)OC)C2=CC(=NN2C3=C4C=CC(=CC4=NC=C3)Cl)NC(=O)C5(CCCCC5)C(=O)O

>  <Isomeric SMILES>
COC1=C(C(=CC=C1)OC)C2=CC(=NN2C3=C4C=CC(=CC4=NC=C3)Cl)NC(=O)C5(CCCCC5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C28H27ClN4O5/c1-37-22-7-6-8-23(38-2)25(22)21-16-24(31-26(34)28(27(35)36)12-4-3-5-13-28)32-33(21)20-11-14-30-19-15-17(29)9-10-18(19)20/h6-11,14-16H,3-5,12-13H2,1-2H3,(H,35,36)(H,31,32,34)

>  <InChI Key>
WYEXHFGVCLTCPV-UHFFFAOYSA-N

