
 CHEMBL3403504

 69 73  0  0  0  0  0  0  0  0999 V2000
    5.6190    3.4852    2.8930 C   0  0  0  0  0
    5.3972    2.6271    1.7712 O   0  0  0  0  0
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    9.4402   -6.2566    4.1736 C   0  0  0  0  0
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    8.3225   -6.4616    1.9137 C   0  0  0  0  0
    8.8936   -5.0990    1.5168 C   0  0  0  0  0
    8.1509   -2.7223    4.5492 C   0  0  0  0  0
    8.4971   -1.5541    4.5075 O   0  0  0  0  0
    8.0038   -3.3494    5.7341 O   0  0  0  0  0
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    4.7142    3.6243    3.4973 H   0  0  0  0  0
    6.0146    4.4503    2.5611 H   0  0  0  0  0
    0.6859    3.3019   -0.4313 H   0  0  0  0  0
    2.0014    5.2424    0.2408 H   0  0  0  0  0
    4.2077    4.9502    1.2618 H   0  0  0  0  0
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    1.0032    1.4570   -2.1108 H   0  0  0  0  0
   -0.3866    1.4043   -0.9641 H   0  0  0  0  0
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    2.4374   -3.2726    0.3874 H   0  0  0  0  0
    1.2208   -5.1896   -0.4815 H   0  0  0  0  0
    1.4088   -3.5124   -4.4286 H   0  0  0  0  0
    3.6168    0.3870   -4.1742 H   0  0  0  0  0
    4.3498    0.7594   -1.8399 H   0  0  0  0  0
    5.1081   -3.4051    2.9752 H   0  0  0  0  0
    5.7551   -2.0064    3.8436 H   0  0  0  0  0
    7.5473   -1.9591    2.1610 H   0  0  0  0  0
    7.1897   -4.4507    3.6913 H   0  0  0  0  0
    9.7167   -3.3048    2.3657 H   0  0  0  0  0
   10.2315   -4.2985    4.6222 H   0  0  0  0  0
   11.0078   -5.0981    3.2785 H   0  0  0  0  0
   10.1350   -6.7574    4.8579 H   0  0  0  0  0
    8.5100   -6.1006    4.7313 H   0  0  0  0  0
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    9.8530   -5.2632    1.0073 H   0  0  0  0  0
    8.2375   -4.6259    0.7785 H   0  0  0  0  0
    8.2492   -2.6689    6.3953 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3403504

>  <PubChem CID>
118729837

>  <Formula>
C29H31ClN4O4

>  <Molecular Weight>
535.041000

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

>  <XlogP>
3.5

>  <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)CNC(C5CCCCC5)C(=O)O

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

>  <InChI Std. ID>
InChI=1S/C29H31ClN4O4/c1-37-25-9-6-10-26(38-2)27(25)24-16-20(17-32-28(29(35)36)18-7-4-3-5-8-18)33-34(24)23-13-14-31-22-15-19(30)11-12-21(22)23/h6,9-16,18,28,32H,3-5,7-8,17H2,1-2H3,(H,35,36)/t28-/m0/s1

>  <InChI Key>
UCPIZCJXHXRCNC-NDEPHWFRSA-N

