
 CHEMBL543068

 88 93  0  0  0  0  0  0  0  0999 V2000
    6.9321    7.3652    6.9768 C   0  0  0  0  0
    6.1216    6.1880    7.4227 C   0  0  0  0  0
    5.2465    5.6260    6.5577 N   0  0  0  0  0
    4.4722    4.5620    6.8936 C   0  0  0  0  0
    4.5556    3.9993    8.1998 C   0  0  0  0  0
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    2.7854    2.9354    6.2653 C   0  0  0  0  0
    3.5877    4.0410    5.9335 C   0  0  0  0  0
    3.5378    4.6268    4.7038 O   0  0  0  0  0
    2.4491    4.6076    3.8503 C   0  0  0  0  0
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    3.2805    6.7602    0.1803 C   0  0  0  0  0
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    3.4715    7.4510    4.2057 Cl  0  0  0  0  0
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    3.7239    9.7639    2.3140 C   0  0  0  0  0
    4.4262   10.9186    2.0479 C   0  0  0  0  0
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    8.3442   -3.6986    1.3601 N   0  0  0  0  0
    2.0636    3.0631    1.1443 Cl  0  0  0  0  0
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    6.5312    3.8163   12.5375 N   0  0  0  0  0
    6.7131    4.2689   11.2816 C   0  0  0  0  0
   -0.8067    1.5924    3.7084 Cl  0  0  0  0  0
    7.5997    7.7368    7.7831 H   0  0  0  0  0
    6.2503    8.1890    6.6773 H   0  0  0  0  0
    7.5553    7.0766    6.1052 H   0  0  0  0  0
    3.8199    2.3349    9.4091 H   0  0  0  0  0
    2.2910    1.4761    7.7564 H   0  0  0  0  0
    2.0974    2.5051    5.5531 H   0  0  0  0  0
    1.5936    5.1066    4.3549 H   0  0  0  0  0
    2.1530    3.5648    3.6436 H   0  0  0  0  0
    2.7201    4.9562   -0.8187 H   0  0  0  0  0
    3.4422    7.2458   -0.7600 H   0  0  0  0  0
    3.0228    9.6701    3.1253 H   0  0  0  0  0
    4.3814   11.8427    2.6081 H   0  0  0  0  0
    5.8440   11.3823    0.4406 H   0  0  0  0  0
    6.3349    9.4230   -1.1286 H   0  0  0  0  0
    4.7252    8.7688   -1.4674 H   0  0  0  0  0
    6.0348    7.0433    0.4678 H   0  0  0  0  0
    6.5050    4.8119   -0.2909 H   0  0  0  0  0
    6.3645    4.6756   -3.3544 H   0  0  0  0  0
    6.5431    2.5076   -4.3435 H   0  0  0  0  0
    6.7541    0.0844   -4.2318 H   0  0  0  0  0
    6.8152    0.3244    0.0931 H   0  0  0  0  0
    6.6099    2.7044   -0.0296 H   0  0  0  0  0
    7.0045   -1.7368    0.0273 H   0  0  0  0  0
    8.2625   -3.8642   -1.4070 H   0  0  0  0  0
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    5.9268   -6.4064    2.6274 H   0  0  0  0  0
    7.6741   -5.4859    4.1354 H   0  0  0  0  0
    9.2216   -3.7364    3.2873 H   0  0  0  0  0
    6.9288    6.1609    9.4028 H   0  0  0  0  0
    3.6221    3.4613   11.1359 H   0  0  0  0  0
    4.7620    3.0249   13.4689 H   0  0  0  0  0
    7.6570    4.6620   10.9271 H   0  0  0  0  0
   -0.5948    1.3174    2.3773 H   0  0  0  0  0
  1  2  1  0  0  0
  1 55  1  0  0  0
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  2 48  1  0  0  0
  2  3  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL543068

>  <PubChem CID>
45260027

>  <Formula>
C41H34Cl3N7O3

>  <Molecular Weight>
779.119000

>  <IUPAC Name>
4-[(E)-3-[[1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3Cl)N4C=CC=C4CNC(=O)C=CC5=CC=C(C=C5)C(=O)NCC6=CC=CC=N6)Cl)C(=C1)N7C=CN=C7.Cl

>  <Isomeric SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3Cl)N4C=CC=C4CNC(=O)/C=C/C5=CC=C(C=C5)C(=O)NCC6=CC=CC=N6)Cl)C(=C1)N7C=CN=C7.Cl

>  <InChI Std. ID>
InChI=1S/C41H33Cl2N7O3.ClH/c1-27-22-36(49-21-19-44-26-49)32-8-4-9-37(40(32)48-27)53-25-33-34(42)15-16-35(39(33)43)50-20-5-7-31(50)24-46-38(51)17-12-28-10-13-29(14-11-28)41(52)47-23-30-6-2-3-18-45-30;/h2-22,26H,23-25H2,1H3,(H,46,51)(H,47,52);1H/b17-12+;

>  <InChI Key>
CBPSRDIZAZVIGL-KCUXUEJTSA-N

