
 CHEMBL3290101

 66 70  0  0  0  0  0  0  0  0999 V2000
    0.1872    0.8844    0.0764 C   0  0  0  0  0
    1.4388    0.7460    0.7449 O   0  0  0  0  0
    2.2977    1.8095    0.6102 C   0  0  0  0  0
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    3.3158    1.7077   -3.4548 C   0  0  0  0  0
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    7.5940   -4.6163    2.2274 C   0  0  0  0  0
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    7.6118   -5.0583    4.7937 C   0  0  0  0  0
    7.0085   -5.3892    3.4363 C   0  0  0  0  0
    7.6933   -5.6668    1.0801 C   0  0  0  0  0
    8.4213   -6.6443    1.0449 O   0  0  0  0  0
    6.8324   -5.4430    0.0576 O   0  0  0  0  0
   -0.2633   -0.1086   -0.0048 H   0  0  0  0  0
    0.3044    1.2829   -0.9374 H   0  0  0  0  0
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    4.7896    4.7831    0.2869 H   0  0  0  0  0
    2.3764    5.2063    0.2611 H   0  0  0  0  0
    0.7822    3.3658    0.4764 H   0  0  0  0  0
    6.4307    3.5680    2.1372 H   0  0  0  0  0
    6.9177    4.1789    0.5092 H   0  0  0  0  0
    7.7726    2.8266    1.2527 H   0  0  0  0  0
    5.4766    0.4152    2.6359 H   0  0  0  0  0
    2.6477   -3.1867   -0.2075 H   0  0  0  0  0
    1.0234   -3.7744   -1.9420 H   0  0  0  0  0
    0.5029   -2.1920   -3.7463 H   0  0  0  0  0
    0.8369   -0.0924   -4.8726 H   0  0  0  0  0
    2.0365    2.0322   -5.1533 H   0  0  0  0  0
    3.8805    2.6240   -3.6010 H   0  0  0  0  0
    4.4996    1.1190   -1.7934 H   0  0  0  0  0
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    9.7487   -4.6501    1.8434 H   0  0  0  0  0
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    7.2404   -4.0905    5.1487 H   0  0  0  0  0
    7.1444   -6.4699    3.2915 H   0  0  0  0  0
    5.9210   -5.2485    3.4912 H   0  0  0  0  0
    7.0013   -6.1919   -0.5526 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  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 41  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
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 31 59  1  0  0  0
 32 33  1  0  0  0
 32 60  1  0  0  0
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 33 34  1  0  0  0
 33 62  1  0  0  0
 33 63  1  0  0  0
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 35 37  1  0  0  0
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 37 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3290101

>  <PubChem CID>
90644394

>  <Formula>
C29H29N3O5

>  <Molecular Weight>
499.567000

>  <IUPAC Name>
1-[[5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=C(C(=CC=C1)OC)C2=CC(=NN2C3=CC=CC4=CC=CC=C43)C(=O)NC5(CCCCC5)C(=O)O

>  <Isomeric SMILES>
COC1=C(C(=CC=C1)OC)C2=CC(=NN2C3=CC=CC4=CC=CC=C43)C(=O)NC5(CCCCC5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C29H29N3O5/c1-36-24-14-9-15-25(37-2)26(24)23-18-21(27(33)30-29(28(34)35)16-6-3-7-17-29)31-32(23)22-13-8-11-19-10-4-5-12-20(19)22/h4-5,8-15,18H,3,6-7,16-17H2,1-2H3,(H,30,33)(H,34,35)

>  <InChI Key>
BTEJVDICTLPRLK-UHFFFAOYSA-N

