
 CHEMBL3810290

 56 60  0  0  0  0  0  0  0  0999 V2000
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   -7.0950   -3.6209    1.6476 C   0  0  0  0  0
   -6.5893   -4.1772    2.8448 C   0  0  0  0  0
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   -8.8421   -5.3597    1.6728 C   0  0  0  0  0
   -5.2072   -3.4542    3.5456 Cl  0  0  0  0  0
   -7.7947   -1.6229   -1.3995 C   0  0  0  0  0
   -7.0192   -0.7643   -1.7824 O   0  0  0  0  0
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    8.7656   -1.1475   -1.9632 C   0  0  0  0  0
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    4.4239   -3.5791   -1.5002 C   0  0  0  0  0
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    2.0606    2.1161   -0.1833 H   0  0  0  0  0
    0.0828   -1.6992   -0.5116 H   0  0  0  0  0
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   -2.1597   -1.8311   -0.2100 H   0  0  0  0  0
   -4.2488   -2.5122   -0.2086 H   0  0  0  0  0
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    3.6149   -4.3003   -1.4570 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  4  2  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
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  8 10  1  0  0  0
  8  9  2  0  0  0
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 37 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3810290

>  <PubChem CID>
127043053

>  <Formula>
C29H19Cl2N3O3

>  <Molecular Weight>
528.389000

>  <IUPAC Name>
4-chloro-3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid

>  <XlogP>
7.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC(=CC(=C1)NC(=O)C=CC2=C(NC3=C2C(=CC=C3)Cl)C(=O)O)C=CC4=NC5=C(C=CC(=C5)Cl)C=C4

>  <Isomeric SMILES>
C1=CC(=CC(=C1)NC(=O)/C=C/C2=C(NC3=C2C(=CC=C3)Cl)C(=O)O)/C=C/C4=NC5=C(C=CC(=C5)Cl)C=C4

>  <InChI Std. ID>
InChI=1S/C29H19Cl2N3O3/c30-19-10-8-18-9-12-20(32-25(18)16-19)11-7-17-3-1-4-21(15-17)33-26(35)14-13-22-27-23(31)5-2-6-24(27)34-28(22)29(36)37/h1-16,34H,(H,33,35)(H,36,37)/b11-7+,14-13+

>  <InChI Key>
MWXMAJKVAJYUSQ-GYZZCKOYSA-N

