
 CHEMBL553614

 72 76  0  0  0  0  0  0  0  0999 V2000
    6.8304    1.1226   -3.6136 C   0  0  0  0  0
    6.9682    0.7426   -2.1708 C   0  0  0  0  0
    6.9976    1.7549   -1.2751 N   0  0  0  0  0
    7.1737    1.5090    0.0446 C   0  0  0  0  0
    7.3052    0.1759    0.4964 C   0  0  0  0  0
    7.4895   -0.1124    1.8590 C   0  0  0  0  0
    7.5643    0.9126    2.7933 C   0  0  0  0  0
    7.4599    2.2298    2.3665 C   0  0  0  0  0
    7.2598    2.5329    1.0098 C   0  0  0  0  0
    7.2279    3.8925    0.7858 O   0  0  0  0  0
    6.6281    4.3603   -0.4189 C   0  0  0  0  0
    6.7894    5.8659   -0.4502 C   0  0  0  0  0
    7.8794    6.4483   -1.1306 C   0  0  0  0  0
    8.0455    7.8328   -1.1730 C   0  0  0  0  0
    7.1392    8.6648   -0.5285 C   0  0  0  0  0
    6.0471    8.1243    0.1610 C   0  0  0  0  0
    5.8838    6.7209    0.2173 C   0  0  0  0  0
    4.5065    6.0538    1.0445 Cl  0  0  0  0  0
    5.1481    9.0302    0.7908 N   0  0  0  0  0
    5.0971    9.0327    2.2454 C   0  0  0  0  0
    4.4787   10.0470    0.1045 C   0  0  0  0  0
    3.9357   10.9950    0.6806 O   0  0  0  0  0
    4.3853    9.8980   -1.4218 C   0  0  0  0  0
    3.5552   10.9331   -1.9990 N   0  0  0  0  0
    3.0835   10.8084   -3.2752 C   0  0  0  0  0
    3.2688    9.8279   -3.9825 O   0  0  0  0  0
    2.3200   11.9927   -3.7264 C   0  0  0  0  0
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    0.7176   12.9687   -5.3549 C   0  0  0  0  0
    0.2426   14.0543   -4.6291 C   0  0  0  0  0
   -0.5022   15.0613   -5.1476 N   0  0  0  0  0
   -0.7746   15.0255   -6.4721 C   0  0  0  0  0
   -0.3569   13.9686   -7.2734 C   0  0  0  0  0
    0.3766   12.9258   -6.7040 C   0  0  0  0  0
   -1.5250   16.0897   -6.9972 N   0  0  0  0  0
   -2.2008   17.0161   -6.1252 C   0  0  0  0  0
   -3.1587   17.7262   -7.0603 C   0  0  0  0  0
   -2.3891   17.7719   -8.3703 C   0  0  0  0  0
   -1.5765   16.4980   -8.3275 C   0  0  0  0  0
   -1.0279   16.0116   -9.3041 O   0  0  0  0  0
    9.0837    5.5123   -1.9505 Cl  0  0  0  0  0
    7.2662   -0.8623   -0.4445 C   0  0  0  0  0
    7.1073   -0.5790   -1.7947 C   0  0  0  0  0
    7.7983    1.0377   -4.1168 H   0  0  0  0  0
    6.4831    2.1572   -3.7087 H   0  0  0  0  0
    6.1040    0.4777   -4.1170 H   0  0  0  0  0
    7.5867   -1.1416    2.1979 H   0  0  0  0  0
    7.7138    0.6882    3.8460 H   0  0  0  0  0
    7.5329    3.0378    3.0912 H   0  0  0  0  0
    5.5719    4.0692   -0.4641 H   0  0  0  0  0
    7.1093    3.9579   -1.3085 H   0  0  0  0  0
    8.8886    8.2684   -1.7053 H   0  0  0  0  0
    7.3086    9.7395   -0.5520 H   0  0  0  0  0
    5.7592    8.2776    2.6793 H   0  0  0  0  0
    4.0654    8.8493    2.5615 H   0  0  0  0  0
    5.4006   10.0183    2.6133 H   0  0  0  0  0
    3.9652    8.9188   -1.6677 H   0  0  0  0  0
    5.3674   10.0101   -1.8824 H   0  0  0  0  0
    3.3415   11.7360   -1.4168 H   0  0  0  0  0
    2.4951   12.9298   -3.2156 H   0  0  0  0  0
    1.3833   10.9008   -5.2641 H   0  0  0  0  0
    0.4403   14.1590   -3.5667 H   0  0  0  0  0
   -0.6143   13.9128   -8.3248 H   0  0  0  0  0
    0.6811   12.0922   -7.3321 H   0  0  0  0  0
   -1.4667   17.7086   -5.6990 H   0  0  0  0  0
   -2.7385   16.4951   -5.3259 H   0  0  0  0  0
   -4.0661   17.1226   -7.1926 H   0  0  0  0  0
   -3.4566   18.7134   -6.6991 H   0  0  0  0  0
   -3.0555   17.7851   -9.2350 H   0  0  0  0  0
   -1.7048   18.6261   -8.4040 H   0  0  0  0  0
    7.3770   -1.8980   -0.1330 H   0  0  0  0  0
    7.0966   -1.3760   -2.5301 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2 43  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
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  4  9  1  0  0  0
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  5  6  1  0  0  0
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 19 21  1  0  0  0
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 37 38  1  0  0  0
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 42 71  1  0  0  0
 43 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL553614

>  <PubChem CID>
11801968

>  <Formula>
C32H29Cl2N5O4

>  <Molecular Weight>
618.515000

>  <IUPAC Name>
(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[6-(2-oxopyrrolidin-1-yl)pyridin-3-yl]prop-2-enamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3Cl)N(C)C(=O)CNC(=O)C=CC4=CN=C(C=C4)N5CCCC5=O)Cl)C=C1

>  <Isomeric SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3Cl)N(C)C(=O)CNC(=O)/C=C/C4=CN=C(C=C4)N5CCCC5=O)Cl)C=C1

>  <InChI Std. ID>
InChI=1S/C32H29Cl2N5O4/c1-20-8-11-22-5-3-6-26(32(22)37-20)43-19-23-24(33)12-13-25(31(23)34)38(2)30(42)18-36-28(40)15-10-21-9-14-27(35-17-21)39-16-4-7-29(39)41/h3,5-6,8-15,17H,4,7,16,18-19H2,1-2H3,(H,36,40)/b15-10+

>  <InChI Key>
GCCGPMFOGYPQCC-XNTDXEJSSA-N

