
 CHEMBL3290092

 64 68  0  0  0  0  0  0  0  0999 V2000
    4.6714    4.1780    3.8281 C   0  0  0  0  0
    4.1093    3.3725    2.7929 O   0  0  0  0  0
    3.9172    4.0215    1.5981 C   0  0  0  0  0
    3.5947    5.3848    1.5214 C   0  0  0  0  0
    3.4696    6.0193    0.2841 C   0  0  0  0  0
    3.6662    5.2997   -0.8877 C   0  0  0  0  0
    3.9555    3.9375   -0.8215 C   0  0  0  0  0
    4.0474    3.2699    0.4154 C   0  0  0  0  0
    4.3221    1.8233    0.3988 C   0  0  0  0  0
    5.3272    1.1738   -0.2928 C   0  0  0  0  0
    5.2519   -0.1849    0.0703 C   0  0  0  0  0
    4.2840   -0.3875    0.9798 N   0  0  0  0  0
    3.6302    0.8124    1.0698 N   0  0  0  0  0
    2.3859    0.8380    1.7597 C   0  0  0  0  0
    1.2470    1.5491    1.2893 C   0  0  0  0  0
    1.1121    2.1541    0.0132 C   0  0  0  0  0
   -0.0315    2.8639   -0.3457 C   0  0  0  0  0
   -1.0848    2.9396    0.5487 C   0  0  0  0  0
   -1.0101    2.2827    1.7729 C   0  0  0  0  0
    0.1223    1.5737    2.1470 C   0  0  0  0  0
    0.0752    0.9107    3.3138 N   0  0  0  0  0
    1.1400    0.1668    3.6734 C   0  0  0  0  0
    2.3034    0.0954    2.9400 C   0  0  0  0  0
   -2.5032    3.8147    0.1247 Cl  0  0  0  0  0
    6.1116   -1.2634   -0.4385 C   0  0  0  0  0
    7.0057   -1.0606   -1.2539 O   0  0  0  0  0
    5.8185   -2.5057    0.0695 N   0  0  0  0  0
    6.5037   -3.7207   -0.3682 C   0  0  0  0  0
    7.0128   -4.5232    0.8536 C   0  0  0  0  0
    7.7463   -5.8232    0.4682 C   0  0  0  0  0
    9.0989   -5.5686   -0.1959 C   0  0  0  0  0
    9.9939   -4.6860    0.6696 C   0  0  0  0  0
    9.2963   -3.3967    1.0919 C   0  0  0  0  0
    7.9457   -3.6792    1.7493 C   0  0  0  0  0
    5.5067   -4.5306   -1.1992 C   0  0  0  0  0
    4.3094   -4.6512   -0.9860 O   0  0  0  0  0
    6.0814   -5.1770   -2.2354 O   0  0  0  0  0
    5.4924    4.8046    3.4594 H   0  0  0  0  0
    5.0835    3.5097    4.5899 H   0  0  0  0  0
    3.8984    4.7907    4.3033 H   0  0  0  0  0
    3.4306    5.9773    2.4164 H   0  0  0  0  0
    3.2255    7.0779    0.2379 H   0  0  0  0  0
    3.5849    5.7926   -1.8530 H   0  0  0  0  0
    4.0893    3.3885   -1.7518 H   0  0  0  0  0
    6.0505    1.6228   -0.9607 H   0  0  0  0  0
    1.8905    2.0534   -0.7366 H   0  0  0  0  0
   -0.0905    3.3386   -1.3210 H   0  0  0  0  0
   -1.8590    2.3061    2.4518 H   0  0  0  0  0
    1.0254   -0.3798    4.6061 H   0  0  0  0  0
    3.1372   -0.4966    3.3089 H   0  0  0  0  0
    4.9660   -2.5734    0.6215 H   0  0  0  0  0
    7.3282   -3.4354   -1.0292 H   0  0  0  0  0
    6.1391   -4.8053    1.4578 H   0  0  0  0  0
    7.1260   -6.4499   -0.1807 H   0  0  0  0  0
    7.9124   -6.4124    1.3800 H   0  0  0  0  0
    9.6009   -6.5256   -0.3790 H   0  0  0  0  0
    8.9546   -5.0992   -1.1756 H   0  0  0  0  0
   10.2906   -5.2440    1.5664 H   0  0  0  0  0
   10.9149   -4.4474    0.1258 H   0  0  0  0  0
    9.9359   -2.8487    1.7931 H   0  0  0  0  0
    9.1628   -2.7470    0.2193 H   0  0  0  0  0
    8.1179   -4.2224    2.6877 H   0  0  0  0  0
    7.4709   -2.7336    2.0333 H   0  0  0  0  0
    5.3402   -5.6478   -2.6709 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 41  1  0  0  0
  5  6  2  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 11 12  2  0  0  0
 11 25  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 23  1  0  0  0
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 15 16  1  0  0  0
 15 20  1  0  0  0
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 17 18  1  0  0  0
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 18 19  2  0  0  0
 18 24  1  0  0  0
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 20 21  2  0  0  0
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 25 27  1  0  0  0
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 27 28  1  0  0  0
 27 51  1  0  0  0
 28 35  1  0  0  0
 28 29  1  0  0  0
 28 52  1  0  0  0
 29 34  1  0  0  0
 29 30  1  0  0  0
 29 53  1  0  0  0
 30 31  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
 31 32  1  0  0  0
 31 56  1  0  0  0
 31 57  1  0  0  0
 32 33  1  0  0  0
 32 58  1  0  0  0
 32 59  1  0  0  0
 33 34  1  0  0  0
 33 60  1  0  0  0
 33 61  1  0  0  0
 34 62  1  0  0  0
 34 63  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3290092

>  <PubChem CID>
90644385

>  <Formula>
C28H27ClN4O4

>  <Molecular Weight>
518.998000

>  <IUPAC Name>
(2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2-methoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=CC=C1C2=CC(=NN2C3=C4C=CC(=CC4=NC=C3)Cl)C(=O)NC(C5CCCCC5)C(=O)O

>  <Isomeric SMILES>
COC1=CC=CC=C1C2=CC(=NN2C3=C4C=CC(=CC4=NC=C3)Cl)C(=O)N[C@@H](C5CCCCC5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C28H27ClN4O4/c1-37-25-10-6-5-9-20(25)24-16-22(27(34)31-26(28(35)36)17-7-3-2-4-8-17)32-33(24)23-13-14-30-21-15-18(29)11-12-19(21)23/h5-6,9-17,26H,2-4,7-8H2,1H3,(H,31,34)(H,35,36)/t26-/m0/s1

>  <InChI Key>
RKURKWRITPPKHJ-SANMLTNESA-N

