
 CHEMBL539792

 90 95  0  0  0  0  0  0  0  0999 V2000
    2.3654    1.6781    3.8489 C   0  0  0  0  0
    3.7623    1.4734    3.3491 C   0  0  0  0  0
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    8.2925    0.3102    2.1314 H   0  0  0  0  0
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    7.7809    4.0600    0.1483 H   0  0  0  0  0
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    3.4821    4.1580    1.4501 H   0  0  0  0  0
    1.4177    7.2417   -1.3915 H   0  0  0  0  0
    2.2988    9.4310   -0.7470 H   0  0  0  0  0
    6.0153    9.4959    0.1723 H   0  0  0  0  0
    6.0844   10.3304    1.7608 H   0  0  0  0  0
    5.6318   11.2194    0.2963 H   0  0  0  0  0
    1.2466   10.6220    0.9767 H   0  0  0  0  0
    1.4951   11.5931    2.4280 H   0  0  0  0  0
    1.6301    8.6268    2.2407 H   0  0  0  0  0
    1.9934    7.5019    4.3229 H   0  0  0  0  0
   -0.3410    8.8622    5.8184 H   0  0  0  0  0
    2.0466    5.8864    5.9329 H   0  0  0  0  0
    1.5754    3.8424    7.1487 H   0  0  0  0  0
   -2.3820    5.3025    8.0807 H   0  0  0  0  0
   -1.9184    7.3340    6.8424 H   0  0  0  0  0
    0.1552    2.5428    8.3585 H   0  0  0  0  0
   -3.7513    0.9660    9.3923 H   0  0  0  0  0
   -3.5508   -1.2909   10.4347 H   0  0  0  0  0
    0.4531   -0.7507   11.2332 H   0  0  0  0  0
    0.4518    1.5319   10.2624 H   0  0  0  0  0
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    6.6629   -1.4160    1.2771 H   0  0  0  0  0
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    7.1593   -3.8306    1.5010 H   0  0  0  0  0
    8.3316   -2.8278    2.3581 H   0  0  0  0  0
    5.9788   -4.3290    3.6086 H   0  0  0  0  0
    7.6868   -4.7374    3.7740 H   0  0  0  0  0
    6.8274   -3.4804    5.7609 H   0  0  0  0  0
    8.1337   -2.6133    4.9478 H   0  0  0  0  0
    5.1406   -2.1155    4.6701 H   0  0  0  0  0
    6.3129   -1.0611    5.4933 H   0  0  0  0  0
  1  2  1  0  0  0
  1 53  1  0  0  0
  1 54  1  0  0  0
  1 55  1  0  0  0
  2 46  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
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 52 90  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL539792

>  <PubChem CID>
11308648

>  <Formula>
C40H38Cl2N6O4

>  <Molecular Weight>
737.682000

>  <IUPAC Name>
N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-piperidin-1-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]pyridine-4-carboxamide

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
2

>  <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)NC(=O)C5=CC=NC=C5)Cl)C(=C1)N6CCCCC6

>  <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)NC(=O)C5=CC=NC=C5)Cl)C(=C1)N6CCCCC6

>  <InChI Std. ID>
InChI=1S/C40H38Cl2N6O4/c1-26-23-34(48-21-4-3-5-22-48)30-7-6-8-35(39(30)45-26)52-25-31-32(41)14-15-33(38(31)42)47(2)37(50)24-44-36(49)16-11-27-9-12-29(13-10-27)46-40(51)28-17-19-43-20-18-28/h6-20,23H,3-5,21-22,24-25H2,1-2H3,(H,44,49)(H,46,51)/b16-11+

>  <InChI Key>
ANUKLJHLXUTQKD-LFIBNONCSA-N

