
 CHEMBL553293

 75 78  0  0  0  0  0  0  0  0999 V2000
    1.4138    1.0529    4.1688 C   0  0  0  0  0
    2.2737    1.7254    5.1940 C   0  0  0  0  0
    2.9452    2.8642    4.8622 N   0  0  0  0  0
    3.7593    3.5035    5.7500 C   0  0  0  0  0
    3.9144    2.9812    7.0555 C   0  0  0  0  0
    4.7602    3.6199    7.9703 C   0  0  0  0  0
    5.4588    4.7643    7.5903 C   0  0  0  0  0
    5.3188    5.2828    6.3019 C   0  0  0  0  0
    4.4584    4.6632    5.3650 C   0  0  0  0  0
    4.2867    5.1580    4.1056 O   0  0  0  0  0
    5.1802    5.9887    3.4503 C   0  0  0  0  0
    4.6311    6.4412    2.1076 C   0  0  0  0  0
    4.2335    5.4778    1.1511 C   0  0  0  0  0
    3.7604    5.8818   -0.0971 C   0  0  0  0  0
    3.6890    7.2303   -0.4249 C   0  0  0  0  0
    4.0828    8.2168    0.4923 C   0  0  0  0  0
    4.5438    7.8258    1.7749 C   0  0  0  0  0
    5.0991    9.0677    2.9103 Cl  0  0  0  0  0
    4.0225    9.6005    0.1027 N   0  0  0  0  0
    3.2536   10.5384    0.9109 C   0  0  0  0  0
    4.6794   10.0670   -1.0168 C   0  0  0  0  0
    4.5499   11.2371   -1.3513 O   0  0  0  0  0
    5.6568    9.2148   -1.8031 C   0  0  0  0  0
    5.3070    9.0985   -3.2106 N   0  0  0  0  0
    6.1132    8.4354   -4.0959 C   0  0  0  0  0
    5.8148    8.4192   -5.2813 O   0  0  0  0  0
    7.3483    7.7374   -3.6336 C   0  0  0  0  0
    8.2687    7.2170   -4.4669 C   0  0  0  0  0
    9.5006    6.5279   -3.9693 C   0  0  0  0  0
    9.6513    6.1253   -2.6281 C   0  0  0  0  0
   10.8114    5.4901   -2.1998 C   0  0  0  0  0
   11.8802    5.2352   -3.0837 C   0  0  0  0  0
   11.7229    5.6412   -4.4348 C   0  0  0  0  0
   10.5453    6.2682   -4.8648 C   0  0  0  0  0
   13.0730    4.5759   -2.5852 N   0  0  0  0  0
   13.1731    4.0767   -1.2288 C   0  0  0  0  0
   14.6610    3.7417   -1.0902 C   0  0  0  0  0
   15.1335    3.3989   -2.5030 C   0  0  0  0  0
   14.1690    4.2054   -3.2949 C   0  0  0  0  0
   14.3075    4.3931   -4.4905 O   0  0  0  0  0
    4.3262    3.7488    1.4803 Cl  0  0  0  0  0
    3.2208    1.8212    7.4151 C   0  0  0  0  0
    2.3993    1.1888    6.4833 C   0  0  0  0  0
    1.2204    3.4315   -1.8903 Cl  0  0  0  0  0
    0.9338    0.1366    4.5751 H   0  0  0  0  0
    2.0383    0.7639    3.2981 H   0  0  0  0  0
    0.6188    1.7505    3.8330 H   0  0  0  0  0
    4.8836    3.2297    8.9731 H   0  0  0  0  0
    6.1149    5.2537    8.2987 H   0  0  0  0  0
    5.8770    6.1723    6.0546 H   0  0  0  0  0
    6.1247    5.4269    3.2784 H   0  0  0  0  0
    5.4180    6.8571    4.0837 H   0  0  0  0  0
    3.4562    5.1425   -0.8257 H   0  0  0  0  0
    3.3256    7.5166   -1.4046 H   0  0  0  0  0
    2.7532   10.0330    1.7641 H   0  0  0  0  0
    2.4620   11.0106    0.2920 H   0  0  0  0  0
    3.9241   11.3310    1.3085 H   0  0  0  0  0
    5.7737    8.2075   -1.3697 H   0  0  0  0  0
    6.6463    9.7146   -1.7237 H   0  0  0  0  0
    4.4505    9.5562   -3.5591 H   0  0  0  0  0
    7.5153    7.6743   -2.5758 H   0  0  0  0  0
    8.1344    7.3286   -5.5395 H   0  0  0  0  0
    8.8777    6.2767   -1.8935 H   0  0  0  0  0
   10.8607    5.1990   -1.1617 H   0  0  0  0  0
   12.4818    5.4903   -5.1777 H   0  0  0  0  0
   10.4563    6.5668   -5.9025 H   0  0  0  0  0
   12.5304    3.1722   -1.1443 H   0  0  0  0  0
   12.9142    4.8252   -0.4498 H   0  0  0  0  0
   15.1489    4.7174   -0.8565 H   0  0  0  0  0
   14.9419    3.0366   -0.2800 H   0  0  0  0  0
   16.2009    3.6826   -2.6290 H   0  0  0  0  0
   14.9670    2.3311   -2.7600 H   0  0  0  0  0
    3.3223    1.4019    8.4094 H   0  0  0  0  0
    1.8721    0.2853    6.7619 H   0  0  0  0  0
    1.3316    3.1473   -0.5488 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  2 43  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5 42  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 48  1  0  0  0
  7  8  1  0  0  0
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  9 10  1  0  0  0
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 17 18  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
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 21 22  2  0  0  0
 23 24  1  0  0  0
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 24 25  1  0  0  0
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 29 30  2  0  0  0
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 30 31  1  0  0  0
 30 63  1  0  0  0
 31 32  2  0  0  0
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 32 33  1  0  0  0
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 35 36  1  0  0  0
 36 37  1  0  0  0
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 37 38  1  0  0  0
 37 69  1  0  0  0
 37 70  1  0  0  0
 38 39  1  0  0  0
 38 71  1  0  0  0
 38 72  1  0  0  0
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 44 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL553293

>  <PubChem CID>
22112909

>  <Formula>
C33H31Cl3N4O4

>  <Molecular Weight>
653.985000

>  <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;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <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.Cl

>  <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.Cl

>  <InChI Std. ID>
InChI=1S/C33H30Cl2N4O4.ClH/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);1H/b17-11+;

>  <InChI Key>
GQJBLGBNZQAVSX-SJDTYFKWSA-N

