
 CHEMBL3290097

 62 66  0  0  0  0  0  0  0  0999 V2000
    0.2716    1.2119   -0.2002 C   0  0  0  0  0
    1.4228    0.9150    0.5984 O   0  0  0  0  0
    2.3368    1.9364    0.7081 C   0  0  0  0  0
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    5.9586    2.4345    1.1550 O   0  0  0  0  0
    6.6417    3.2207    2.1328 C   0  0  0  0  0
    4.2323    0.2143    0.9113 C   0  0  0  0  0
    5.2337   -0.2547    1.7553 C   0  0  0  0  0
    5.5451   -1.5618    1.3499 C   0  0  0  0  0
    4.6609   -1.9939    0.4402 N   0  0  0  0  0
    3.8559   -0.9183    0.1743 N   0  0  0  0  0
    2.9437   -1.0722   -0.9053 C   0  0  0  0  0
    2.1106   -2.2313   -1.0000 C   0  0  0  0  0
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    1.1538   -4.3631   -0.2161 C   0  0  0  0  0
    0.3837   -4.4296   -1.3640 C   0  0  0  0  0
    0.4487   -3.4109   -2.3107 C   0  0  0  0  0
    1.2890   -2.3167   -2.1458 C   0  0  0  0  0
    1.2673   -1.3729   -3.1010 N   0  0  0  0  0
    2.0750   -0.3007   -2.9721 C   0  0  0  0  0
    2.9253   -0.1005   -1.9054 C   0  0  0  0  0
   -0.6656   -5.7708   -1.6138 Cl  0  0  0  0  0
    6.7121   -2.3541    1.7639 C   0  0  0  0  0
    7.4624   -1.9959    2.6719 O   0  0  0  0  0
    6.9362   -3.4713    0.9847 N   0  0  0  0  0
    8.0900   -4.3580    1.1428 C   0  0  0  0  0
    8.2197   -5.2356   -0.1130 C   0  0  0  0  0
    9.6919   -5.6140   -0.1876 C   0  0  0  0  0
   10.4407   -4.4146    0.3718 C   0  0  0  0  0
    9.4262   -3.5879    1.1652 C   0  0  0  0  0
    7.9849   -5.2546    2.4035 C   0  0  0  0  0
    8.8031   -6.0877    2.7644 O   0  0  0  0  0
    6.8747   -5.0622    3.1442 O   0  0  0  0  0
   -0.1754    0.2654   -0.5164 H   0  0  0  0  0
    0.5339    1.7733   -1.1058 H   0  0  0  0  0
   -0.4736    1.7550    0.3867 H   0  0  0  0  0
    4.8682    4.8590    1.1230 H   0  0  0  0  0
    2.4776    5.3515    0.8965 H   0  0  0  0  0
    0.8598    3.5412    0.6616 H   0  0  0  0  0
    7.5221    2.6586    2.4611 H   0  0  0  0  0
    6.0250    3.4164    3.0179 H   0  0  0  0  0
    6.9894    4.1583    1.6880 H   0  0  0  0  0
    5.7760    0.3209    2.4943 H   0  0  0  0  0
    2.5799   -3.2368    0.8901 H   0  0  0  0  0
    1.1033   -5.1452    0.5369 H   0  0  0  0  0
   -0.1711   -3.4644   -3.2021 H   0  0  0  0  0
    2.0185    0.4176   -3.7846 H   0  0  0  0  0
    3.5691    0.7716   -1.8843 H   0  0  0  0  0
    6.1687   -3.7135    0.3624 H   0  0  0  0  0
    7.9531   -4.6653   -1.0128 H   0  0  0  0  0
    7.5786   -6.1234   -0.0844 H   0  0  0  0  0
    9.8924   -6.5016    0.4226 H   0  0  0  0  0
   10.0040   -5.8484   -1.2104 H   0  0  0  0  0
   11.2772   -4.7347    1.0024 H   0  0  0  0  0
   10.8613   -3.8095   -0.4392 H   0  0  0  0  0
    9.7884   -3.4129    2.1852 H   0  0  0  0  0
    9.3302   -2.6050    0.6870 H   0  0  0  0  0
    7.0250   -5.6173    3.9359 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
 10 44  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 13 14  2  0  0  0
 13 27  1  0  0  0
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 29 30  1  0  0  0
 29 53  1  0  0  0
 30 34  1  0  0  0
 30 31  1  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 54  1  0  0  0
 31 55  1  0  0  0
 32 33  1  0  0  0
 32 56  1  0  0  0
 32 57  1  0  0  0
 33 34  1  0  0  0
 33 58  1  0  0  0
 33 59  1  0  0  0
 34 60  1  0  0  0
 34 61  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3290097

>  <PubChem CID>
90644390

>  <Formula>
C27H25ClN4O5

>  <Molecular Weight>
520.970000

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

>  <XlogP>
4.7

>  <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(CCCC5)C(=O)O

>  <Isomeric SMILES>
COC1=C(C(=CC=C1)OC)C2=CC(=NN2C3=C4C=CC(=CC4=NC=C3)Cl)C(=O)NC5(CCCC5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C27H25ClN4O5/c1-36-22-6-5-7-23(37-2)24(22)21-15-19(25(33)30-27(26(34)35)11-3-4-12-27)31-32(21)20-10-13-29-18-14-16(28)8-9-17(18)20/h5-10,13-15H,3-4,11-12H2,1-2H3,(H,30,33)(H,34,35)

>  <InChI Key>
ICJRPUREGDBESW-UHFFFAOYSA-N

