
 CHEMBL542175

 87 91  0  0  0  0  0  0  0  0999 V2000
    7.5246    6.3100   -3.9897 C   0  0  0  0  0
    7.9626    5.2704   -3.0032 C   0  0  0  0  0
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    8.2718    7.1078   -4.0539 H   0  0  0  0  0
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    7.3902    5.8619   -4.9785 H   0  0  0  0  0
   10.0508    2.0809   -0.0230 H   0  0  0  0  0
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    1.6034    9.0297    0.5714 H   0  0  0  0  0
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    6.1759   10.0653    1.0229 H   0  0  0  0  0
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    4.0809   12.4899    1.1237 H   0  0  0  0  0
    5.2434   11.8163    2.3140 H   0  0  0  0  0
    2.6704   12.4094    3.4536 H   0  0  0  0  0
    2.6575   14.0628    5.1281 H   0  0  0  0  0
    3.7043   16.5348    3.6005 H   0  0  0  0  0
    0.8464   15.2731    5.7746 H   0  0  0  0  0
   -0.5731   16.7245    7.1057 H   0  0  0  0  0
    1.9014   20.1109    6.0850 H   0  0  0  0  0
    3.3701   18.6369    4.7757 H   0  0  0  0  0
   -2.0114   18.3056    7.0907 H   0  0  0  0  0
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   -2.4770   19.6292    9.3870 H   0  0  0  0  0
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    9.7975    4.8872   -4.0093 H   0  0  0  0  0
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    9.8219    1.1695   -2.2541 H   0  0  0  0  0
   12.2693    0.8966   -1.5133 H   0  0  0  0  0
   11.5652   -0.2829   -2.6104 H   0  0  0  0  0
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   12.5363    1.0806   -4.5630 H   0  0  0  0  0
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   14.2933    2.5191   -4.2738 H   0  0  0  0  0
   13.2921    3.1646   -1.4842 H   0  0  0  0  0
   13.9869    4.2139   -2.7051 H   0  0  0  0  0
   11.8221    4.8539   -2.7891 H   0  0  0  0  0
   11.8150    3.6842   -4.1200 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL542175

>  <PubChem CID>
11433935

>  <Formula>
C37H39Cl2N5O4

>  <Molecular Weight>
688.650000

>  <IUPAC Name>
4-[(E)-3-[[2-[3-[[4-(azepan-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide

>  <XlogP>
6.700

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3Cl)N(C)C(=O)CNC(=O)C=CC4=CC=C(C=C4)C(=O)NC)Cl)C(=C1)N5CCCCCC5

>  <Isomeric SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3Cl)N(C)C(=O)CNC(=O)/C=C/C4=CC=C(C=C4)C(=O)NC)Cl)C(=C1)N5CCCCCC5

>  <InChI Std. ID>
InChI=1S/C37H39Cl2N5O4/c1-24-21-31(44-19-6-4-5-7-20-44)27-9-8-10-32(36(27)42-24)48-23-28-29(38)16-17-30(35(28)39)43(3)34(46)22-41-33(45)18-13-25-11-14-26(15-12-25)37(47)40-2/h8-18,21H,4-7,19-20,22-23H2,1-3H3,(H,40,47)(H,41,45)/b18-13+

>  <InChI Key>
ALWWZZYTQLZEAK-QGOAFFKASA-N

