
 CHEMBL3290094

 74 78  0  0  0  0  0  0  0  0999 V2000
    2.1197    0.3609   -2.8752 C   0  0  0  0  0
    1.9576    0.5490   -1.3761 C   0  0  0  0  0
    2.5014    1.8521   -0.8682 C   0  0  0  0  0
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    4.0486    3.3873   -0.2045 N   0  0  0  0  0
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    5.0110    1.1810   -0.6821 C   0  0  0  0  0
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    6.2087    1.6918   -0.2418 N   0  0  0  0  0
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    1.5236    6.7427    1.9157 C   0  0  0  0  0
    1.5859    5.5222    1.2812 C   0  0  0  0  0
    6.9686    9.4227    0.4458 Cl  0  0  0  0  0
    0.3421    3.2395   -0.4708 C   0  0  0  0  0
   -0.2501    4.3273   -1.1565 C   0  0  0  0  0
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    0.1675    6.5338   -1.9010 C   0  0  0  0  0
    1.8077   -0.6508   -3.1564 H   0  0  0  0  0
    3.1549    0.4999   -3.2005 H   0  0  0  0  0
    1.4919    1.0700   -3.4237 H   0  0  0  0  0
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    0.8939    0.4536   -1.1603 H   0  0  0  0  0
    6.1521    2.5964    0.2268 H   0  0  0  0  0
    7.0673   -0.1922    0.0033 H   0  0  0  0  0
    8.6947    2.1485   -1.1546 H   0  0  0  0  0
   10.2444    0.5200   -0.0283 H   0  0  0  0  0
   10.4663    0.6375   -1.7497 H   0  0  0  0  0
   10.5488   -1.7111   -1.0451 H   0  0  0  0  0
    8.9467   -1.6020   -0.3287 H   0  0  0  0  0
    9.6811   -1.3393   -3.2840 H   0  0  0  0  0
    8.7539   -2.6357   -2.5363 H   0  0  0  0  0
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    6.8922   -1.1545   -2.0818 H   0  0  0  0  0
    8.5712    1.0897   -3.3106 H   0  0  0  0  0
    6.9302    1.2518   -2.7353 H   0  0  0  0  0
    7.6541    2.0361    2.9824 H   0  0  0  0  0
    5.0570    5.2949   -1.1359 H   0  0  0  0  0
    6.7857    7.0051   -1.0623 H   0  0  0  0  0
    4.4422    9.2562    1.7373 H   0  0  0  0  0
    0.6741    7.0058    2.5397 H   0  0  0  0  0
    0.7942    4.8101    1.4739 H   0  0  0  0  0
   -2.1144    5.3361   -1.6506 H   0  0  0  0  0
   -3.5226    3.8577   -0.3003 H   0  0  0  0  0
   -2.5336    1.9960    0.9537 H   0  0  0  0  0
   -1.1216   -0.0545    0.0035 H   0  0  0  0  0
   -1.4322    0.1307    1.7671 H   0  0  0  0  0
    0.0355   -0.6739    1.1870 H   0  0  0  0  0
   -0.2084    6.8759   -0.9292 H   0  0  0  0  0
   -0.5839    6.6920   -2.6811 H   0  0  0  0  0
    1.0433    7.1413   -2.1474 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3290094

>  <PubChem CID>
90644387

>  <Formula>
C31H33ClN4O5

>  <Molecular Weight>
577.078000

>  <IUPAC Name>
(2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-4-ethylpyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC1=C(N(N=C1C(=O)NC(C2CCCCC2)C(=O)O)C3=C4C=CC(=CC4=NC=C3)Cl)C5=C(C=CC=C5OC)OC

>  <Isomeric SMILES>
CCC1=C(N(N=C1C(=O)N[C@@H](C2CCCCC2)C(=O)O)C3=C4C=CC(=CC4=NC=C3)Cl)C5=C(C=CC=C5OC)OC

>  <InChI Std. ID>
InChI=1S/C31H33ClN4O5/c1-4-20-28(30(37)34-27(31(38)39)18-9-6-5-7-10-18)35-36(23-15-16-33-22-17-19(32)13-14-21(22)23)29(20)26-24(40-2)11-8-12-25(26)41-3/h8,11-18,27H,4-7,9-10H2,1-3H3,(H,34,37)(H,38,39)/t27-/m0/s1

>  <InChI Key>
WZQNVNSPKOSEAU-MHZLTWQESA-N

