
 CHEMBL131263

 72 75  0  0  0  0  0  0  0  0999 V2000
   -2.2975    4.3876   -1.5699 C   0  0  0  0  0
   -2.5447    5.4631   -0.5552 C   0  0  0  0  0
   -1.5125    5.7993    0.2544 N   0  0  0  0  0
   -1.6727    6.7712    1.1862 C   0  0  0  0  0
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   -0.8501    8.1345    3.0495 C   0  0  0  0  0
   -0.6444    7.1551    2.0659 C   0  0  0  0  0
    0.6177    6.6078    2.1187 O   0  0  0  0  0
    1.1924    6.2147    0.8700 C   0  0  0  0  0
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    5.6396    9.5534    2.4940 C   0  0  0  0  0
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    6.4431   10.7521   -0.0306 C   0  0  0  0  0
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   12.6629   12.5763   -6.1120 C   0  0  0  0  0
   11.2912   12.4701   -6.3575 C   0  0  0  0  0
   10.3871   12.4370   -5.2929 C   0  0  0  0  0
   14.5816   12.7407   -4.4647 C   0  0  0  0  0
   14.8666   13.4995   -3.5380 O   0  0  0  0  0
   15.5516   12.0263   -5.1714 N   0  0  0  0  0
   15.2981   10.9662   -6.1334 C   0  0  0  0  0
   16.9526   12.2898   -4.8771 C   0  0  0  0  0
    2.7657    3.5627    1.4440 Cl  0  0  0  0  0
   -3.9629    7.0794    0.4655 C   0  0  0  0  0
   -3.7795    6.0844   -0.4848 C   0  0  0  0  0
   -2.3027    4.8141   -2.5776 H   0  0  0  0  0
   -3.0694    3.6146   -1.5023 H   0  0  0  0  0
   -1.3262    3.9110   -1.4026 H   0  0  0  0  0
   -4.0623    8.9374    2.3878 H   0  0  0  0  0
   -2.2247    9.5432    3.9169 H   0  0  0  0  0
   -0.0382    8.3956    3.7240 H   0  0  0  0  0
    0.8912    6.8661    0.0399 H   0  0  0  0  0
    0.8724    5.2001    0.6200 H   0  0  0  0  0
    5.4024    4.3479    1.8658 H   0  0  0  0  0
    6.5347    6.5335    1.8045 H   0  0  0  0  0
    5.2691    8.9644    3.3383 H   0  0  0  0  0
    5.1088   10.5094    2.4582 H   0  0  0  0  0
    6.7071    9.7417    2.6366 H   0  0  0  0  0
    7.1875   10.8543    0.7634 H   0  0  0  0  0
    5.6646   11.5111    0.0828 H   0  0  0  0  0
    7.0046   10.2310   -1.9977 H   0  0  0  0  0
    8.4164   11.2313   -3.4975 H   0  0  0  0  0
   10.2696   13.1872   -1.9888 H   0  0  0  0  0
   12.5949   12.6784   -2.7158 H   0  0  0  0  0
   13.3443   12.6603   -6.9527 H   0  0  0  0  0
   10.9235   12.4390   -7.3803 H   0  0  0  0  0
    9.3224   12.3882   -5.5122 H   0  0  0  0  0
   14.3257   10.5011   -5.9691 H   0  0  0  0  0
   16.0640   10.1891   -6.0351 H   0  0  0  0  0
   15.3526   11.3878   -7.1394 H   0  0  0  0  0
   17.0855   13.1437   -4.2086 H   0  0  0  0  0
   17.4803   12.4884   -5.8130 H   0  0  0  0  0
   17.3797   11.4013   -4.3979 H   0  0  0  0  0
   -4.9306    7.5694    0.5385 H   0  0  0  0  0
   -4.5893    5.8000   -1.1483 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL131263

>  <PubChem CID>
11801800

>  <Formula>
C32H30Cl2N4O4

>  <Molecular Weight>
605.516000

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

>  <XlogP>
5.6

>  <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(=CC=C4)C(=O)N(C)C)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(=CC=C4)C(=O)N(C)C)Cl)C=C1

>  <InChI Std. ID>
InChI=1S/C32H30Cl2N4O4/c1-20-11-13-22-8-6-10-27(31(22)36-20)42-19-24-25(33)14-15-26(30(24)34)38(4)29(40)18-35-28(39)16-12-21-7-5-9-23(17-21)32(41)37(2)3/h5-17H,18-19H2,1-4H3,(H,35,39)/b16-12+

>  <InChI Key>
FMOTVGFHOWYAHD-FOWTUZBSSA-N

