
 CHEMBL3290095

 68 72  0  0  0  0  0  0  0  0999 V2000
    0.2157    1.5706    0.6327 C   0  0  0  0  0
    1.4620    1.2622    1.2626 O   0  0  0  0  0
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    7.8158   -6.5414    3.7054 C   0  0  0  0  0
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    7.4503   -8.2079    1.8034 C   0  0  0  0  0
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    8.8858   -3.4843    0.3917 O   0  0  0  0  0
    9.7195   -4.5943    2.1216 O   0  0  0  0  0
   -0.3361    0.6361    0.4976 H   0  0  0  0  0
    0.3548    2.0201   -0.3580 H   0  0  0  0  0
   -0.3849    2.2245    1.2719 H   0  0  0  0  0
    5.2207    4.9105    0.7617 H   0  0  0  0  0
    2.8717    5.5966    0.9240 H   0  0  0  0  0
    1.1059    3.9249    1.1612 H   0  0  0  0  0
    7.9319    2.5852    1.7541 H   0  0  0  0  0
    6.6286    3.4534    2.5762 H   0  0  0  0  0
    7.3198    4.0784    1.0324 H   0  0  0  0  0
    5.9231    0.4391    2.5553 H   0  0  0  0  0
    2.1846   -2.8651    1.6746 H   0  0  0  0  0
    0.4425   -4.5676    1.6954 H   0  0  0  0  0
   -1.0889   -3.0422   -2.0147 H   0  0  0  0  0
    1.4684    0.4456   -3.2296 H   0  0  0  0  0
    3.2790    0.7477   -1.5667 H   0  0  0  0  0
    5.6379   -3.7515    0.8214 H   0  0  0  0  0
    6.2016   -5.1451    3.6307 H   0  0  0  0  0
    7.7683   -4.4246    3.8960 H   0  0  0  0  0
    8.8737   -6.6370    3.4411 H   0  0  0  0  0
    7.7762   -6.5821    4.8021 H   0  0  0  0  0
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    8.2989   -8.8935    1.9239 H   0  0  0  0  0
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    5.8961   -6.2117    0.9477 H   0  0  0  0  0
   10.4845   -4.1295    1.7223 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 11  1  0  0  0
  5  6  2  0  0  0
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 32 33  1  0  0  0
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 34 35  1  0  0  0
 34 62  1  0  0  0
 34 63  1  0  0  0
 35 36  1  0  0  0
 35 64  1  0  0  0
 35 65  1  0  0  0
 36 66  1  0  0  0
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 37 39  1  0  0  0
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 39 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3290095

>  <PubChem CID>
90644388

>  <Formula>
C29H29ClN4O5

>  <Molecular Weight>
549.024000

>  <IUPAC Name>
1-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]cycloheptane-1-carboxylic acid

>  <XlogP>
5.7

>  <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)C(=O)NC5(CCCCCC5)C(=O)O

>  <Isomeric SMILES>
COC1=C(C(=CC=C1)OC)C2=CC(=NN2C3=C4C=CC(=CC4=NC=C3)Cl)C(=O)NC5(CCCCCC5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C29H29ClN4O5/c1-38-24-8-7-9-25(39-2)26(24)23-17-21(27(35)32-29(28(36)37)13-5-3-4-6-14-29)33-34(23)22-12-15-31-20-16-18(30)10-11-19(20)22/h7-12,15-17H,3-6,13-14H2,1-2H3,(H,32,35)(H,36,37)

>  <InChI Key>
JAGBNGLKOGHGPP-UHFFFAOYSA-N

