
 CHEMBL112360

 73 76  0  0  0  0  0  0  0  0999 V2000
    0.6252    2.8525   -3.4530 C   0  0  0  0  0
    2.0991    3.0045   -3.6794 C   0  0  0  0  0
    2.8630    3.3078   -2.6035 N   0  0  0  0  0
    4.2096    3.4110   -2.7366 C   0  0  0  0  0
    4.8177    3.2156   -3.9973 C   0  0  0  0  0
    6.2081    3.3123   -4.1487 C   0  0  0  0  0
    7.0131    3.5834   -3.0502 C   0  0  0  0  0
    6.4349    3.7732   -1.7977 C   0  0  0  0  0
    5.0448    3.7114   -1.6375 C   0  0  0  0  0
    4.3861    3.9301   -0.4507 O   0  0  0  0  0
    5.0647    4.3795    0.7180 C   0  0  0  0  0
    4.4372    5.6741    1.1921 C   0  0  0  0  0
    3.3580    5.6620    2.0974 C   0  0  0  0  0
    2.7655    6.8661    2.4877 C   0  0  0  0  0
    3.2303    8.0822    1.9841 C   0  0  0  0  0
    4.3093    8.1230    1.0965 C   0  0  0  0  0
    4.8852    6.9089    0.6748 C   0  0  0  0  0
    5.9053    6.8749   -0.2482 O   0  0  0  0  0
    5.4616    7.2814   -1.5489 C   0  0  0  0  0
    4.7444    9.3902    0.6239 N   0  0  0  0  0
    3.7289   10.2640    0.0450 C   0  0  0  0  0
    6.0606    9.8424    0.6046 C   0  0  0  0  0
    6.3695   10.8632   -0.0222 O   0  0  0  0  0
    7.1334    9.1076    1.4267 C   0  0  0  0  0
    8.1435    8.4822    0.5842 N   0  0  0  0  0
    9.1530    9.0673   -0.1196 C   0  0  0  0  0
    9.8059    8.4036   -0.9196 O   0  0  0  0  0
    9.3889   10.5134    0.0823 C   0  0  0  0  0
    9.8129   11.2512   -0.9537 C   0  0  0  0  0
    9.9329   12.7166   -0.9201 C   0  0  0  0  0
    9.6497   13.4388   -2.0891 C   0  0  0  0  0
    9.7412   14.8384   -2.1178 C   0  0  0  0  0
   10.1085   15.5188   -0.9529 C   0  0  0  0  0
   10.4088   14.8114    0.2104 C   0  0  0  0  0
   10.3293   13.4170    0.2248 C   0  0  0  0  0
    9.3913   15.6019   -3.3604 C   0  0  0  0  0
    2.9686    4.4345    2.5654 O   0  0  0  0  0
    1.7027    4.3547    3.2105 C   0  0  0  0  0
    4.0074    2.9192   -5.0997 C   0  0  0  0  0
    2.6336    2.8053   -4.9412 C   0  0  0  0  0
    0.0642    3.4818   -4.1521 H   0  0  0  0  0
    0.3534    3.1500   -2.4355 H   0  0  0  0  0
    0.3305    1.8081   -3.5956 H   0  0  0  0  0
    6.6727    3.1682   -5.1210 H   0  0  0  0  0
    8.0916    3.6513   -3.1674 H   0  0  0  0  0
    7.1110    3.9779   -0.9764 H   0  0  0  0  0
    6.1413    4.5239    0.6161 H   0  0  0  0  0
    4.9615    3.5971    1.4790 H   0  0  0  0  0
    1.9443    6.8943    3.1966 H   0  0  0  0  0
    2.7602    9.0012    2.3255 H   0  0  0  0  0
    5.9615    6.6520   -2.2889 H   0  0  0  0  0
    5.7717    8.3133   -1.7381 H   0  0  0  0  0
    4.3788    7.1813   -1.6888 H   0  0  0  0  0
    3.5058   11.0616    0.7591 H   0  0  0  0  0
    2.8153    9.7119   -0.1991 H   0  0  0  0  0
    4.1041   10.7147   -0.8790 H   0  0  0  0  0
    6.7141    8.3369    2.0770 H   0  0  0  0  0
    7.6053    9.8393    2.0886 H   0  0  0  0  0
    7.9432    7.5382    0.2736 H   0  0  0  0  0
    9.1347   10.9523    1.0345 H   0  0  0  0  0
   10.0058   10.7771   -1.9149 H   0  0  0  0  0
    9.3355   12.9073   -2.9858 H   0  0  0  0  0
   10.1649   16.6053   -0.9465 H   0  0  0  0  0
   10.7020   15.3462    1.1099 H   0  0  0  0  0
   10.5794   12.8896    1.1407 H   0  0  0  0  0
    9.4545   14.9649   -4.2488 H   0  0  0  0  0
   10.0858   16.4356   -3.5077 H   0  0  0  0  0
    8.3723   15.9945   -3.2848 H   0  0  0  0  0
    1.7366    4.8371    4.1925 H   0  0  0  0  0
    1.4734    3.2966    3.3678 H   0  0  0  0  0
    0.9075    4.7793    2.5884 H   0  0  0  0  0
    4.4415    2.7642   -6.0839 H   0  0  0  0  0
    1.9989    2.5604   -5.7862 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
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  2  3  2  0  0  0
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  5 39  1  0  0  0
  5  6  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL112360

>  <PubChem CID>
44341060

>  <Formula>
C32H33N3O5

>  <Molecular Weight>
539.632000

>  <IUPAC Name>
(E)-N-[2-[2,4-dimethoxy-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methylphenyl)prop-2-enamide

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3OC)N(C)C(=O)CNC(=O)C=CC4=CC(=CC=C4)C)OC)C=C1

>  <Isomeric SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3OC)N(C)C(=O)CNC(=O)/C=C/C4=CC(=CC=C4)C)OC)C=C1

>  <InChI Std. ID>
InChI=1S/C32H33N3O5/c1-21-8-6-9-23(18-21)13-17-29(36)33-19-30(37)35(3)26-15-16-27(38-4)25(32(26)39-5)20-40-28-11-7-10-24-14-12-22(2)34-31(24)28/h6-18H,19-20H2,1-5H3,(H,33,36)/b17-13+

>  <InChI Key>
BAAOCYOMRORTSI-GHRIWEEISA-N

