
 CHEMBL3215999

 94 95  0  0  0  0  0  0  0  0999 V2000
    8.6311    3.8519   -2.5953 C   0  0  0  0  0
    9.0883    4.4711   -1.3128 C   0  0  0  0  0
    8.2403    4.5422   -0.2640 N   0  0  0  0  0
    8.5998    5.0805    0.9285 C   0  0  0  0  0
    9.9132    5.6040    1.1167 C   0  0  0  0  0
   10.2027    6.2021    2.3654 C   0  0  0  0  0
    9.2568    6.2207    3.3894 C   0  0  0  0  0
    7.9882    5.6891    3.1957 C   0  0  0  0  0
    7.6367    5.1414    1.9493 C   0  0  0  0  0
    6.3778    4.7060    1.6578 O   0  0  0  0  0
    5.1973    4.8972    2.3595 C   0  0  0  0  0
    4.2846    5.7915    1.5333 C   0  0  0  0  0
    3.0853    5.2973    0.9663 C   0  0  0  0  0
    2.2595    6.1478    0.2241 C   0  0  0  0  0
    2.6068    7.4828    0.0229 C   0  0  0  0  0
    3.7981    7.9961    0.5511 C   0  0  0  0  0
    4.6286    7.1541    1.3282 C   0  0  0  0  0
    6.0346    7.8549    2.1371 Cl  0  0  0  0  0
    4.1317    9.3791    0.3567 N   0  0  0  0  0
    3.1649   10.3889    0.7654 C   0  0  0  0  0
    5.3401    9.7824   -0.1767 C   0  0  0  0  0
    5.6283   10.9714   -0.1702 O   0  0  0  0  0
    6.3109    8.8072   -0.8481 C   0  0  0  0  0
    6.6488    9.2777   -2.1842 N   0  0  0  0  0
    7.5115   10.3120   -2.4333 C   0  0  0  0  0
    7.6760   10.6782   -3.5883 O   0  0  0  0  0
    8.2961   10.9700   -1.3419 C   0  0  0  0  0
    9.0833   12.0430   -1.5647 C   0  0  0  0  0
    9.9164   12.6957   -0.5071 C   0  0  0  0  0
   10.5264   13.9230   -0.7925 C   0  0  0  0  0
   11.3173   14.5705    0.1623 C   0  0  0  0  0
   11.5448   14.0006    1.4373 C   0  0  0  0  0
   10.9313   12.7533    1.7109 C   0  0  0  0  0
   10.1288   12.1195    0.7593 C   0  0  0  0  0
   12.3786   14.6946    2.4046 N   0  0  0  0  0
   12.8435   16.0508    2.1999 C   0  0  0  0  0
   13.8867   16.2297    3.3093 C   0  0  0  0  0
   13.4483   15.2993    4.4387 C   0  0  0  0  0
   12.7224   14.2729    3.6496 C   0  0  0  0  0
   12.3843   13.2062    4.1322 O   0  0  0  0  0
    2.5738    3.6228    1.1668 Cl  0  0  0  0  0
   10.8379    5.5432    0.0114 C   0  0  0  0  0
   10.3821    4.9689   -1.1954 C   0  0  0  0  0
   12.2011    6.0349    0.0462 N   0  0  0  0  0
   12.7944    6.6691   -1.1218 C   0  0  0  0  0
   13.3155    8.0430   -0.6852 C   0  0  0  0  0
   14.2374    7.9124    0.3876 O   0  0  0  0  0
   13.5967    7.3405    1.5202 C   0  0  0  0  0
   13.0894    5.9249    1.1901 C   0  0  0  0  0
    2.6643    3.4741   -2.7579 Cl  0  0  0  0  0
    1.5240   -1.6797    0.6739 Cl  0  0  0  0  0
   -0.8197    3.4269   -0.7922 Cl  0  0  0  0  0
   -1.0976   -4.2554    3.0831 Cl  0  0  0  0  0
    8.6980    4.5957   -3.4167 H   0  0  0  0  0
    7.5776    3.5084   -2.5104 H   0  0  0  0  0
    9.2706    2.9776   -2.8387 H   0  0  0  0  0
   11.1321    6.6778    2.5808 H   0  0  0  0  0
    9.5055    6.6744    4.3408 H   0  0  0  0  0
    7.2868    5.7473    4.0121 H   0  0  0  0  0
    5.3261    5.3612    3.3533 H   0  0  0  0  0
    4.7652    3.8957    2.5467 H   0  0  0  0  0
    1.3389    5.7698   -0.2020 H   0  0  0  0  0
    1.9509    8.1204   -0.5564 H   0  0  0  0  0
    2.2492    9.9320    1.1984 H   0  0  0  0  0
    2.8686   11.0049   -0.1100 H   0  0  0  0  0
    3.6109   11.0456    1.5434 H   0  0  0  0  0
    5.8323    7.8130   -0.9496 H   0  0  0  0  0
    7.2370    8.6389   -0.2633 H   0  0  0  0  0
    6.2094    8.7999   -2.9871 H   0  0  0  0  0
    8.2295   10.5630   -0.3489 H   0  0  0  0  0
    9.1141   12.4696   -2.5641 H   0  0  0  0  0
   10.3826   14.3900   -1.7594 H   0  0  0  0  0
   11.7525   15.5192   -0.1121 H   0  0  0  0  0
   11.0428   12.2436    2.6466 H   0  0  0  0  0
    9.6963   11.1692    1.0286 H   0  0  0  0  0
   11.9767   16.7367    2.3269 H   0  0  0  0  0
   13.3476   16.2189    1.2244 H   0  0  0  0  0
   14.8143   15.7620    2.9024 H   0  0  0  0  0
   14.1480   17.2722    3.5916 H   0  0  0  0  0
   14.3358   14.9245    4.9935 H   0  0  0  0  0
   12.7149   15.7730    5.1261 H   0  0  0  0  0
   11.0426    4.8831   -2.0476 H   0  0  0  0  0
   12.0764    6.8118   -1.9563 H   0  0  0  0  0
   13.6473    6.0531   -1.4825 H   0  0  0  0  0
   13.8326    8.5187   -1.5461 H   0  0  0  0  0
   12.4739    8.7132   -0.3989 H   0  0  0  0  0
   14.3343    7.2741    2.3471 H   0  0  0  0  0
   12.7798    8.0088    1.8706 H   0  0  0  0  0
   13.9683    5.3105    0.8969 H   0  0  0  0  0
   12.6497    5.3879    2.0505 H   0  0  0  0  0
    1.9623    2.7235   -3.6730 H   0  0  0  0  0
    2.6073   -2.2815    1.2713 H   0  0  0  0  0
   -0.5851    3.6398    0.5463 H   0  0  0  0  0
    0.2646   -4.3982    2.9566 H   0  0  0  0  0
  1  2  1  0  0  0
  1 54  1  0  0  0
  1 55  1  0  0  0
  1 56  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 57  1  0  0  0
  7  8  1  0  0  0
  7 58  1  0  0  0
  8  9  2  0  0  0
  8 59  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 60  1  0  0  0
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 12 13  2  0  0  0
 12 17  1  0  0  0
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 16 17  2  0  0  0
 16 19  1  0  0  0
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 19 21  1  0  0  0
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 21 23  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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 53 94  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3215999

>  <PubChem CID>
90664542

>  <Formula>
C37H41Cl6N5O5

>  <Molecular Weight>
848.465000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
7

>  <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)N6CCOCC6.Cl.Cl.Cl.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)N6CCOCC6.Cl.Cl.Cl.Cl

>  <InChI Std. ID>
InChI=1S/C37H37Cl2N5O5.4ClH/c1-24-21-31(43-17-19-48-20-18-43)27-5-3-6-32(37(27)41-24)49-23-28-29(38)13-14-30(36(28)39)42(2)35(47)22-40-33(45)15-10-25-8-11-26(12-9-25)44-16-4-7-34(44)46;;;;/h3,5-6,8-15,21H,4,7,16-20,22-23H2,1-2H3,(H,40,45);4*1H/b15-10+;;;;

>  <InChI Key>
FJKUVJWANXNBEP-VYYKFXENSA-N

