
 CHEMBL553293

 73 77  0  0  0  0  0  0  0  0999 V2000
   10.3465    7.2815   -5.0016 C   0  0  0  0  0
   10.7777    5.8481   -5.0570 C   0  0  0  0  0
   11.3168    5.3402   -3.9259 N   0  0  0  0  0
   11.7475    4.0560   -3.8690 C   0  0  0  0  0
   11.6273    3.2353   -5.0141 C   0  0  0  0  0
   12.0374    1.8930   -4.9877 C   0  0  0  0  0
   12.5701    1.3412   -3.8290 C   0  0  0  0  0
   12.7108    2.1345   -2.6956 C   0  0  0  0  0
   12.3177    3.4827   -2.7074 C   0  0  0  0  0
   12.5643    4.1122   -1.4950 O   0  0  0  0  0
   12.2815    5.5119   -1.4353 C   0  0  0  0  0
   12.5939    6.1170   -0.0756 C   0  0  0  0  0
   13.5279    7.1651    0.0473 C   0  0  0  0  0
   13.6603    7.8746    1.2427 C   0  0  0  0  0
   12.8751    7.5504    2.3437 C   0  0  0  0  0
   11.9736    6.4819    2.2847 C   0  0  0  0  0
   11.8388    5.7607    1.0715 C   0  0  0  0  0
   10.6187    4.5250    0.9383 Cl  0  0  0  0  0
   11.2064    6.1981    3.4612 N   0  0  0  0  0
   11.3322    4.8635    4.0393 C   0  0  0  0  0
   10.3956    7.1970    4.0079 C   0  0  0  0  0
   10.3360    8.3503    3.5627 O   0  0  0  0  0
    9.5359    6.8115    5.2205 C   0  0  0  0  0
    8.5300    7.8397    5.4241 N   0  0  0  0  0
    7.3469    7.5943    6.0635 C   0  0  0  0  0
    7.0551    6.5255    6.5780 O   0  0  0  0  0
    6.4398    8.7680    6.0525 C   0  0  0  0  0
    5.2040    8.6809    6.5649 C   0  0  0  0  0
    4.3072    9.8348    6.5482 C   0  0  0  0  0
    3.4553   10.0551    5.4671 C   0  0  0  0  0
    2.6166   11.1791    5.4426 C   0  0  0  0  0
    2.6131   12.1151    6.4903 C   0  0  0  0  0
    3.4805   11.8780    7.5646 C   0  0  0  0  0
    4.3158   10.7518    7.5972 C   0  0  0  0  0
    1.7511   13.2488    6.4526 N   0  0  0  0  0
    0.7845   13.4564    5.3980 C   0  0  0  0  0
    0.3246   14.8878    5.5763 C   0  0  0  0  0
    0.4522   15.1168    7.0673 C   0  0  0  0  0
    1.6003   14.2170    7.4598 C   0  0  0  0  0
    2.2053   14.3470    8.5129 O   0  0  0  0  0
   14.5430    7.6844   -1.2559 Cl  0  0  0  0  0
   11.0895    3.7839   -6.1876 C   0  0  0  0  0
   10.6656    5.1061   -6.2151 C   0  0  0  0  0
   11.2128    7.9360   -5.1350 H   0  0  0  0  0
    9.8894    7.4984   -4.0300 H   0  0  0  0  0
    9.6065    7.5078   -5.7753 H   0  0  0  0  0
   11.9383    1.2677   -5.8729 H   0  0  0  0  0
   12.8785    0.2991   -3.8109 H   0  0  0  0  0
   13.1338    1.7058   -1.7899 H   0  0  0  0  0
   11.2156    5.6987   -1.6121 H   0  0  0  0  0
   12.8625    6.0117   -2.2129 H   0  0  0  0  0
   14.3593    8.7051    1.3165 H   0  0  0  0  0
   12.9794    8.1365    3.2542 H   0  0  0  0  0
   12.2786    4.4018    3.7391 H   0  0  0  0  0
   10.4866    4.2443    3.7338 H   0  0  0  0  0
   11.3291    4.9332    5.1313 H   0  0  0  0  0
   10.1648    6.7802    6.1150 H   0  0  0  0  0
    9.0423    5.8491    5.0637 H   0  0  0  0  0
    8.7098    8.7308    4.9706 H   0  0  0  0  0
    6.8031    9.6906    5.6162 H   0  0  0  0  0
    4.8230    7.7631    7.0055 H   0  0  0  0  0
    3.4344    9.3570    4.6331 H   0  0  0  0  0
    1.9716   11.2910    4.5770 H   0  0  0  0  0
    3.5364   12.5532    8.4126 H   0  0  0  0  0
    4.9708   10.6056    8.4535 H   0  0  0  0  0
   -0.0438   12.7532    5.5400 H   0  0  0  0  0
    1.2259   13.3254    4.4058 H   0  0  0  0  0
    0.9999   15.5665    5.0406 H   0  0  0  0  0
   -0.6889   15.0583    5.2022 H   0  0  0  0  0
    0.6755   16.1615    7.2975 H   0  0  0  0  0
   -0.4453   14.7957    7.6052 H   0  0  0  0  0
   10.9969    3.1836   -7.0895 H   0  0  0  0  0
   10.2513    5.5353   -7.1211 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
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  3  4  1  0  0  0
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  5  6  1  0  0  0
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 37 38  1  0  0  0
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 38 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL553293

>  <PubChem CID>
10555818

>  <Formula>
C33H30Cl2N4O4

>  <Molecular Weight>
617.527000

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

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

>  <InChI Std. ID>
InChI=1S/C33H30Cl2N4O4/c1-21-8-12-23-5-3-6-28(33(23)37-21)43-20-25-26(34)15-16-27(32(25)35)38(2)31(42)19-36-29(40)17-11-22-9-13-24(14-10-22)39-18-4-7-30(39)41/h3,5-6,8-17H,4,7,18-20H2,1-2H3,(H,36,40)/b17-11+

>  <InChI Key>
BLYCSXNDGLHJTK-GZTJUZNOSA-N

