
 CHEMBL3290093

 60 64  0  0  0  0  0  0  0  0999 V2000
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    4.4916   -8.2705    7.2069 N   0  0  0  0  0
    3.8925   -8.8260    6.1370 C   0  0  0  0  0
    2.8813   -8.2197    5.4245 C   0  0  0  0  0
    5.1757   -4.6640   10.6296 Cl  0  0  0  0  0
    0.7072    0.0432    7.5367 H   0  0  0  0  0
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    1.5083    0.9024    3.6688 H   0  0  0  0  0
    3.4264   -0.2829    4.8784 H   0  0  0  0  0
    2.4904    0.9090    5.7530 H   0  0  0  0  0
    2.2839   -2.1142    6.0659 H   0  0  0  0  0
    2.9015   -0.9542    7.2184 H   0  0  0  0  0
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    5.5102   -7.1028    9.2060 H   0  0  0  0  0
    4.2705   -9.8047    5.8540 H   0  0  0  0  0
    2.4839   -8.7151    4.5463 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 44  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  5 46  1  0  0  0
  6 47  1  0  0  0
  6 48  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  7 49  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 50  1  0  0  0
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 12 14  1  0  0  0
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 31 32  2  0  0  0
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 35 59  1  0  0  0
 36 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3290093

>  <PubChem CID>
90644386

>  <Formula>
C27H23ClF2N4O3

>  <Molecular Weight>
524.953000

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

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CCC(CC1)C(C(=O)O)NC(=O)C2=NN(C(=C2)C3=C(C=CC=C3F)F)C4=C5C=CC(=CC5=NC=C4)Cl

>  <Isomeric SMILES>
C1CCC(CC1)[C@@H](C(=O)O)NC(=O)C2=NN(C(=C2)C3=C(C=CC=C3F)F)C4=C5C=CC(=CC5=NC=C4)Cl

>  <InChI Std. ID>
InChI=1S/C27H23ClF2N4O3/c28-16-9-10-17-20(13-16)31-12-11-22(17)34-23(24-18(29)7-4-8-19(24)30)14-21(33-34)26(35)32-25(27(36)37)15-5-2-1-3-6-15/h4,7-15,25H,1-3,5-6H2,(H,32,35)(H,36,37)/t25-/m0/s1

>  <InChI Key>
XJSGFYNGKBZELF-VWLOTQADSA-N

