
 CHEMBL555403

 76 79  0  0  0  0  0  0  0  0999 V2000
    5.1632   -0.0029   -7.3135 C   0  0  0  0  0
    6.3082    0.6013   -6.5230 C   0  0  0  0  0
    6.0958    0.3327   -5.1351 O   0  0  0  0  0
    7.1697    0.5402   -4.2974 C   0  0  0  0  0
    8.2753    1.3045   -4.6589 C   0  0  0  0  0
    9.3116    1.4211   -3.7589 C   0  0  0  0  0
    9.2743    0.8407   -2.5459 N   0  0  0  0  0
    8.2178    0.1004   -2.1524 C   0  0  0  0  0
    7.1137   -0.0673   -3.0176 C   0  0  0  0  0
    6.0096   -0.8399   -2.5941 C   0  0  0  0  0
    5.9957   -1.4567   -1.3465 C   0  0  0  0  0
    7.0905   -1.3122   -0.5050 C   0  0  0  0  0
    8.1928   -0.5370   -0.8925 C   0  0  0  0  0
    9.1932   -0.5297    0.0647 O   0  0  0  0  0
   10.2139    0.4602   -0.0606 C   0  0  0  0  0
   11.2396    0.2905    1.0397 C   0  0  0  0  0
   11.1073    0.9603    2.2687 C   0  0  0  0  0
   12.0879    0.8467    3.2594 C   0  0  0  0  0
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   13.3652   -0.6395    1.8448 C   0  0  0  0  0
   12.3717   -0.5378    0.8478 C   0  0  0  0  0
   12.5007   -1.5388   -0.5745 Cl  0  0  0  0  0
   14.5200   -1.4576    1.6941 N   0  0  0  0  0
   14.5579   -2.6711    2.5026 C   0  0  0  0  0
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   15.4518   -0.0902    0.0667 O   0  0  0  0  0
   16.6054   -2.1520    0.5158 C   0  0  0  0  0
   17.7218   -1.5290   -0.1739 N   0  0  0  0  0
   18.9853   -2.0443   -0.0747 C   0  0  0  0  0
   19.2508   -3.0882    0.5080 O   0  0  0  0  0
   20.0196   -1.1933   -0.7113 C   0  0  0  0  0
   21.3131   -1.4189   -0.4322 C   0  0  0  0  0
   22.4328   -0.6631   -1.0083 C   0  0  0  0  0
   23.6427   -1.3315   -1.2392 C   0  0  0  0  0
   24.7394   -0.6598   -1.7902 C   0  0  0  0  0
   24.6382    0.6967   -2.1168 C   0  0  0  0  0
   23.4510    1.3830   -1.8382 C   0  0  0  0  0
   22.3567    0.7076   -1.2862 C   0  0  0  0  0
   25.7629    1.4436   -2.7473 C   0  0  0  0  0
   25.8477    2.6592   -2.6123 O   0  0  0  0  0
   26.6374    0.6966   -3.5106 N   0  0  0  0  0
   27.6844    1.3281   -4.2742 C   0  0  0  0  0
    9.7384    1.9510    2.6386 Cl  0  0  0  0  0
   10.5544    2.1826   -4.1055 C   0  0  0  0  0
    5.3058    0.1615   -8.3857 H   0  0  0  0  0
    4.2087    0.4392   -7.0117 H   0  0  0  0  0
    5.0936   -1.0795   -7.1274 H   0  0  0  0  0
    6.3303    1.6842   -6.6914 H   0  0  0  0  0
    7.2452    0.1483   -6.8690 H   0  0  0  0  0
    8.3522    1.8059   -5.6147 H   0  0  0  0  0
    5.1493   -0.9675   -3.2486 H   0  0  0  0  0
    5.1401   -2.0515   -1.0387 H   0  0  0  0  0
    7.0917   -1.8015    0.4665 H   0  0  0  0  0
    9.7738    1.4643   -0.0293 H   0  0  0  0  0
   10.7566    0.3693   -1.0023 H   0  0  0  0  0
   11.9838    1.3841    4.1995 H   0  0  0  0  0
   13.9777   -0.0050    3.8191 H   0  0  0  0  0
   14.4510   -3.5349    1.8395 H   0  0  0  0  0
   13.7527   -2.6877    3.2436 H   0  0  0  0  0
   15.5148   -2.7334    3.0265 H   0  0  0  0  0
   16.2390   -2.9754   -0.1043 H   0  0  0  0  0
   16.9712   -2.5378    1.4694 H   0  0  0  0  0
   17.5375   -0.6406   -0.6294 H   0  0  0  0  0
   19.6943   -0.4207   -1.3950 H   0  0  0  0  0
   21.5874   -2.2265    0.2461 H   0  0  0  0  0
   23.7407   -2.3886   -0.9974 H   0  0  0  0  0
   25.6661   -1.2069   -1.9368 H   0  0  0  0  0
   23.3723    2.4467   -2.0557 H   0  0  0  0  0
   21.4523    1.2719   -1.0720 H   0  0  0  0  0
   26.3760   -0.2442   -3.7690 H   0  0  0  0  0
   28.0955    2.1846   -3.7342 H   0  0  0  0  0
   27.2646    1.6632   -5.2264 H   0  0  0  0  0
   28.4691    0.5901   -4.4589 H   0  0  0  0  0
   10.3115    3.2209   -4.3491 H   0  0  0  0  0
   11.0561    1.7159   -4.9591 H   0  0  0  0  0
   11.2541    2.1849   -3.2626 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  3  1  0  0  0
  2 48  1  0  0  0
  2 49  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 50  1  0  0  0
  6  7  2  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 51  1  0  0  0
 11 12  1  0  0  0
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 12 13  2  0  0  0
 12 53  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 54  1  0  0  0
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 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 56  1  0  0  0
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 20 21  2  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
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 24 59  1  0  0  0
 24 60  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 61  1  0  0  0
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 28 29  1  0  0  0
 28 63  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  2  0  0  0
 31 64  1  0  0  0
 32 33  1  0  0  0
 32 65  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 66  1  0  0  0
 35 36  2  0  0  0
 35 67  1  0  0  0
 36 37  1  0  0  0
 36 39  1  0  0  0
 37 38  2  0  0  0
 37 68  1  0  0  0
 38 69  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 42  1  0  0  0
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 44 76  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL555403

>  <PubChem CID>
11250929

>  <Formula>
C33H32Cl2N4O5

>  <Molecular Weight>
635.542000

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

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC1=CC(=NC2=C1C=CC=C2OCC3=C(C=CC(=C3Cl)N(C)C(=O)CNC(=O)C=CC4=CC=C(C=C4)C(=O)NC)Cl)C

>  <Isomeric SMILES>
CCOC1=CC(=NC2=C1C=CC=C2OCC3=C(C=CC(=C3Cl)N(C)C(=O)CNC(=O)/C=C/C4=CC=C(C=C4)C(=O)NC)Cl)C

>  <InChI Std. ID>
InChI=1S/C33H32Cl2N4O5/c1-5-43-28-17-20(2)38-32-23(28)7-6-8-27(32)44-19-24-25(34)14-15-26(31(24)35)39(4)30(41)18-37-29(40)16-11-21-9-12-22(13-10-21)33(42)36-3/h6-17H,5,18-19H2,1-4H3,(H,36,42)(H,37,40)/b16-11+

>  <InChI Key>
CCSPRTPOCFHQQR-LFIBNONCSA-N

