
 CHEMBL3290090

 68 72  0  0  0  0  0  0  0  0999 V2000
    2.5447   -2.4378   -1.6470 C   0  0  0  0  0
    2.2890   -1.0926   -1.2701 O   0  0  0  0  0
    3.3217   -0.2054   -1.1894 C   0  0  0  0  0
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    1.8790    5.0000    0.6366 C   0  0  0  0  0
    3.0567    5.3734    1.1393 N   0  0  0  0  0
    3.9583    4.4004    0.7902 N   0  0  0  0  0
    5.2668    4.5194    1.3654 C   0  0  0  0  0
    5.8533    5.8099    1.6265 C   0  0  0  0  0
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    7.1491    8.2340    2.3227 C   0  0  0  0  0
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    7.1077    5.8059    2.2882 C   0  0  0  0  0
    7.7577    4.6822    2.6202 N   0  0  0  0  0
    7.1774    3.4981    2.3472 C   0  0  0  0  0
    5.9403    3.3629    1.7544 C   0  0  0  0  0
    7.9303    9.6929    2.7911 Cl  0  0  0  0  0
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    0.8332    6.8735    1.6764 N   0  0  0  0  0
   -0.2478    7.7918    2.0317 C   0  0  0  0  0
    0.0583    8.4576    3.3972 C   0  0  0  0  0
   -0.9047    9.5964    3.7837 C   0  0  0  0  0
   -2.3060    9.0999    4.1297 C   0  0  0  0  0
   -2.2678    8.0481    5.2336 C   0  0  0  0  0
   -1.3136    6.9049    4.9021 C   0  0  0  0  0
    0.0806    7.4171    4.5385 C   0  0  0  0  0
   -0.3753    8.8284    0.9126 C   0  0  0  0  0
    0.5378    9.3292    0.2749 O   0  0  0  0  0
   -1.6512    9.2144    0.6998 O   0  0  0  0  0
    1.6335   -2.8297   -2.1110 H   0  0  0  0  0
    2.7471   -3.0301   -0.7497 H   0  0  0  0  0
    3.3464   -2.5612   -2.3776 H   0  0  0  0  0
    1.9574    1.1214   -0.2448 H   0  0  0  0  0
    6.5301    0.4950   -1.9492 H   0  0  0  0  0
    4.9646   -1.3234   -2.0553 H   0  0  0  0  0
    7.5070    4.0063   -2.0635 H   0  0  0  0  0
    6.3929    3.1532   -3.1474 H   0  0  0  0  0
    7.6316    2.2589   -2.1876 H   0  0  0  0  0
    1.2130    3.2950   -0.6092 H   0  0  0  0  0
    4.4061    7.1798    0.7048 H   0  0  0  0  0
    5.4943    9.2357    1.3745 H   0  0  0  0  0
    8.6793    6.9719    3.1440 H   0  0  0  0  0
    7.7533    2.6263    2.6462 H   0  0  0  0  0
    5.5270    2.3701    1.6325 H   0  0  0  0  0
    1.8028    7.1320    1.8387 H   0  0  0  0  0
   -1.1812    7.2181    2.0585 H   0  0  0  0  0
    1.0639    8.8978    3.3321 H   0  0  0  0  0
   -0.9598   10.3549    2.9960 H   0  0  0  0  0
   -0.4939   10.1141    4.6614 H   0  0  0  0  0
   -2.9220    9.9462    4.4550 H   0  0  0  0  0
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   -1.9519    8.5207    6.1721 H   0  0  0  0  0
   -3.2759    7.6527    5.4017 H   0  0  0  0  0
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    0.5262    7.8816    5.4279 H   0  0  0  0  0
    0.7265    6.5693    4.2836 H   0  0  0  0  0
   -1.5922    9.8676   -0.0284 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 43  1  0  0  0
  5  6  2  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3290090

>  <PubChem CID>
90644383

>  <Formula>
C29H29ClN4O5

>  <Molecular Weight>
549.024000

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

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC(=C(C=C1)OC)C2=CC(=NN2C3=C4C=CC(=CC4=NC=C3)Cl)C(=O)NC(C5CCCCC5)C(=O)O

>  <Isomeric SMILES>
COC1=CC(=C(C=C1)OC)C2=CC(=NN2C3=C4C=CC(=CC4=NC=C3)Cl)C(=O)N[C@@H](C5CCCCC5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C29H29ClN4O5/c1-38-19-9-11-26(39-2)21(15-19)25-16-23(28(35)32-27(29(36)37)17-6-4-3-5-7-17)33-34(25)24-12-13-31-22-14-18(30)8-10-20(22)24/h8-17,27H,3-7H2,1-2H3,(H,32,35)(H,36,37)/t27-/m0/s1

>  <InChI Key>
YAYKNLYVGGFSNU-MHZLTWQESA-N

