
 CHEMBL196581

 61 63  0  0  0  0  0  0  0  0999 V2000
    0.5777    0.1863    0.1276 C   0  0  0  0  0
    2.0427   -0.0075    0.4024 C   0  0  0  0  0
    2.5723   -1.3072    0.3725 C   0  0  0  0  0
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    3.4665    3.4789    0.8014 C   0  0  0  0  0
    4.7925    3.1325    1.0342 C   0  0  0  0  0
    5.1757    1.7912    1.0638 C   0  0  0  0  0
    3.0195    4.8160    0.7092 N   0  0  0  0  0
    3.8294    5.9391    0.5673 C   0  0  0  0  0
    5.0492    5.9392    0.4848 O   0  0  0  0  0
    3.0586    7.2498    0.4678 C   0  0  0  0  0
    2.7894    7.7080    1.7862 O   0  0  0  0  0
    2.1103    8.8890    1.8824 C   0  0  0  0  0
    1.4109    9.0685    3.0742 C   0  0  0  0  0
    0.6324   10.2097    3.2699 C   0  0  0  0  0
    0.5506   11.1903    2.2799 C   0  0  0  0  0
    1.3187   11.0538    1.1241 C   0  0  0  0  0
    2.0920    9.9025    0.9228 C   0  0  0  0  0
   -0.3014   12.2154    2.5652 O   0  0  0  0  0
   -0.7934   12.9795    1.4752 C   0  0  0  0  0
   -1.9367   13.5900    1.8591 F   0  0  0  0  0
    0.0995   13.9299    1.1267 F   0  0  0  0  0
   -1.0767   12.2146    0.3976 F   0  0  0  0  0
    4.4579   -2.7979    0.4082 N   0  0  0  0  0
    5.9174   -2.9081    0.5000 C   0  0  0  0  0
    6.5946   -2.8197   -0.8760 C   0  0  0  0  0
    6.4072   -1.4697   -1.5825 C   0  0  0  0  0
    7.2113   -1.2971   -2.8142 N   0  0  0  0  0
    6.9311   -2.3302   -3.8105 C   0  0  0  0  0
    6.9256    0.0263   -3.3834 C   0  0  0  0  0
    0.0630   -0.7708   -0.0089 H   0  0  0  0  0
    0.4385    0.7679   -0.7900 H   0  0  0  0  0
    0.0960    0.7003    0.9652 H   0  0  0  0  0
    1.9372   -2.1579    0.1432 H   0  0  0  0  0
    1.4864    2.7066    0.4600 H   0  0  0  0  0
    5.5643    3.8764    1.2047 H   0  0  0  0  0
    6.2206    1.5430    1.2353 H   0  0  0  0  0
    2.0197    4.9590    0.6623 H   0  0  0  0  0
    2.1240    7.0880   -0.0849 H   0  0  0  0  0
    3.6931    7.9462   -0.0856 H   0  0  0  0  0
    1.4529    8.3050    3.8477 H   0  0  0  0  0
    0.0717   10.3211    4.1954 H   0  0  0  0  0
    1.3395   11.8238    0.3564 H   0  0  0  0  0
    2.6752    9.8373    0.0102 H   0  0  0  0  0
    3.9809   -3.4273    1.0480 H   0  0  0  0  0
    6.1389   -3.9048    0.9028 H   0  0  0  0  0
    6.3639   -2.2056    1.2137 H   0  0  0  0  0
    6.2038   -3.6279   -1.5053 H   0  0  0  0  0
    7.6674   -3.0073   -0.7392 H   0  0  0  0  0
    6.7063   -0.6790   -0.8841 H   0  0  0  0  0
    5.3467   -1.3276   -1.8216 H   0  0  0  0  0
    7.2819   -3.3089   -3.4680 H   0  0  0  0  0
    7.4765   -2.1271   -4.7396 H   0  0  0  0  0
    5.8642   -2.4007   -4.0480 H   0  0  0  0  0
    7.1639    0.8186   -2.6661 H   0  0  0  0  0
    5.8737    0.1316   -3.6754 H   0  0  0  0  0
    7.5459    0.2082   -4.2690 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  5  2  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 40  1  0  0  0
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 12 13  1  0  0  0
 12 42  1  0  0  0
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 13 14  2  0  0  0
 15 16  1  0  0  0
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 24 25  1  0  0  0
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 32 34  1  0  0  0
 32 33  1  0  0  0
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 34 59  1  0  0  0
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 34 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL196581

>  <PubChem CID>
11583744

>  <Formula>
C24H27F3N4O3

>  <Molecular Weight>
476.500000

>  <IUPAC Name>
N-[2-[3-(dimethylamino)propylamino]-4-methylquinolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=CC(=NC2=C1C=C(C=C2)NC(=O)COC3=CC=C(C=C3)OC(F)(F)F)NCCCN(C)C

>  <Isomeric SMILES>
CC1=CC(=NC2=C1C=C(C=C2)NC(=O)COC3=CC=C(C=C3)OC(F)(F)F)NCCCN(C)C

>  <InChI Std. ID>
InChI=1S/C24H27F3N4O3/c1-16-13-22(28-11-4-12-31(2)3)30-21-10-5-17(14-20(16)21)29-23(32)15-33-18-6-8-19(9-7-18)34-24(25,26)27/h5-10,13-14H,4,11-12,15H2,1-3H3,(H,28,30)(H,29,32)

>  <InChI Key>
IRTFNVYFUVVXDO-UHFFFAOYSA-N

