
 CHEMBL342195

 72 75  0  0  0  0  0  0  0  0999 V2000
    2.5711    0.1075    1.6195 C   0  0  0  0  0
    4.0478    0.1249    1.3634 C   0  0  0  0  0
    4.6547    1.3338    1.3392 N   0  0  0  0  0
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    9.5089   15.5125   -4.7501 C   0  0  0  0  0
   13.1852   16.2809   -4.1287 C   0  0  0  0  0
   13.8541   16.5401   -3.1348 O   0  0  0  0  0
   13.6640   16.3920   -5.4168 N   0  0  0  0  0
   15.0052   16.8534   -5.6702 C   0  0  0  0  0
    5.6511    7.2017   -1.1966 C   0  0  0  0  0
    6.0969   -0.9913    0.8804 C   0  0  0  0  0
    4.7325   -1.0569    1.1328 C   0  0  0  0  0
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    2.0342   -0.1364    0.6977 H   0  0  0  0  0
    2.2263    1.0850    1.9716 H   0  0  0  0  0
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    9.8343    1.6250    0.3976 H   0  0  0  0  0
    8.5595    3.6748    0.8177 H   0  0  0  0  0
    6.3184    4.8135   -0.3700 H   0  0  0  0  0
    7.2180    5.3460    1.0891 H   0  0  0  0  0
    2.7348    8.8474    2.1360 H   0  0  0  0  0
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    4.7408    5.1839    2.9485 H   0  0  0  0  0
    2.2562   10.5481    0.4298 H   0  0  0  0  0
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    2.3245   10.2779   -1.3269 H   0  0  0  0  0
    3.8378   12.0847   -0.7572 H   0  0  0  0  0
    4.2479   11.2415   -2.2920 H   0  0  0  0  0
    6.6026   11.9785   -0.8920 H   0  0  0  0  0
    7.7221   14.0427   -1.3288 H   0  0  0  0  0
    7.2542   14.1346   -4.3802 H   0  0  0  0  0
    9.9701   14.0162   -1.7225 H   0  0  0  0  0
   12.2231   14.9036   -2.0524 H   0  0  0  0  0
   11.0143   16.5823   -5.8399 H   0  0  0  0  0
    8.7559   15.6997   -5.5140 H   0  0  0  0  0
   13.1073   16.0773   -6.1983 H   0  0  0  0  0
   15.0231   17.9422   -5.5757 H   0  0  0  0  0
   15.2883   16.5648   -6.6851 H   0  0  0  0  0
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    5.4692    6.2619   -1.7286 H   0  0  0  0  0
    6.7286    7.3586   -1.0900 H   0  0  0  0  0
    5.2516    7.9789   -1.8530 H   0  0  0  0  0
    6.6478   -1.9115    0.7029 H   0  0  0  0  0
    4.2201   -2.0128    1.1497 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL342195

>  <PubChem CID>
10744917

>  <Formula>
C32H32N4O4

>  <Molecular Weight>
536.632000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C(=CC=C3)N(C)C(=O)CNC(=O)C=CC4=CC=C(C=C4)C(=O)NC)C)C=C1

>  <Isomeric SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C(=CC=C3)N(C)C(=O)CNC(=O)/C=C/C4=CC=C(C=C4)C(=O)NC)C)C=C1

>  <InChI Std. ID>
InChI=1S/C32H32N4O4/c1-21-11-15-24-7-6-10-28(31(24)35-21)40-20-26-8-5-9-27(22(26)2)36(4)30(38)19-34-29(37)18-14-23-12-16-25(17-13-23)32(39)33-3/h5-18H,19-20H2,1-4H3,(H,33,39)(H,34,37)/b18-14+

>  <InChI Key>
AFNPYEOPZAKLQY-NBVRZTHBSA-N

