
 CHEMBL213873

 62 65  0  0  0  0  0  0  0  0999 V2000
    2.5889    0.1919   -2.2948 C   0  0  0  0  0
    2.2650    1.5139   -1.6103 C   0  0  0  0  0
    2.7933    1.6023   -0.1757 C   0  0  0  0  0
    4.2978    1.5796   -0.1010 C   0  0  0  0  0
    4.8723    0.3734    0.0841 N   0  0  0  0  0
    6.2082    0.2951    0.1003 C   0  0  0  0  0
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    8.4487    1.2099   -0.0654 C   0  0  0  0  0
    9.0112   -0.0530    0.1532 C   0  0  0  0  0
    8.1649   -1.1394    0.3200 C   0  0  0  0  0
    6.7800   -0.9545    0.2820 C   0  0  0  0  0
   10.4152   -0.1357    0.2021 N   0  0  0  0  0
   11.1705   -1.2137    0.6173 C   0  0  0  0  0
   10.7813   -2.3024    1.0108 O   0  0  0  0  0
   12.6172   -0.8680    0.6091 C   0  0  0  0  0
   13.3985   -1.3134    1.6045 C   0  0  0  0  0
   14.8286   -1.0081    1.7799 C   0  0  0  0  0
   15.6119   -0.3791    0.8036 C   0  0  0  0  0
   16.9680   -0.1151    1.0299 C   0  0  0  0  0
   17.5755   -0.4811    2.2376 C   0  0  0  0  0
   16.7969   -1.1149    3.2148 C   0  0  0  0  0
   15.4416   -1.3750    2.9864 C   0  0  0  0  0
   19.0379   -0.2119    2.4925 C   0  0  0  0  0
   19.2396    0.5787    3.5831 F   0  0  0  0  0
   19.7457   -1.3525    2.7211 F   0  0  0  0  0
   19.6651    0.4149    1.4579 F   0  0  0  0  0
    6.4340    2.6913   -0.2328 C   0  0  0  0  0
    5.0356    2.7462   -0.2565 C   0  0  0  0  0
    7.2306    3.8604   -0.3607 N   0  0  0  0  0
    7.7290    4.3361    0.9466 C   0  0  0  0  0
    8.8449    5.3575    0.7121 C   0  0  0  0  0
    8.3702    6.5065   -0.1754 C   0  0  0  0  0
    7.7654    5.9765   -1.4741 C   0  0  0  0  0
    6.6751    4.9424   -1.1928 C   0  0  0  0  0
    2.0907    0.1402   -3.2681 H   0  0  0  0  0
    2.2489   -0.6575   -1.6939 H   0  0  0  0  0
    3.6639    0.0841   -2.4694 H   0  0  0  0  0
    1.1751    1.6316   -1.5848 H   0  0  0  0  0
    2.6609    2.3386   -2.2147 H   0  0  0  0  0
    2.3901    0.7739    0.4202 H   0  0  0  0  0
    2.4234    2.5223    0.2935 H   0  0  0  0  0
    9.0968    2.0683   -0.2250 H   0  0  0  0  0
    8.5426   -2.1461    0.4688 H   0  0  0  0  0
    6.1285   -1.8173    0.4025 H   0  0  0  0  0
   10.9077    0.7288    0.0208 H   0  0  0  0  0
   12.9682   -0.2375   -0.1949 H   0  0  0  0  0
   12.9489   -1.9322    2.3816 H   0  0  0  0  0
   15.1920   -0.0864   -0.1546 H   0  0  0  0  0
   17.5484    0.3761    0.2498 H   0  0  0  0  0
   17.2438   -1.4131    4.1624 H   0  0  0  0  0
   14.8681   -1.8692    3.7692 H   0  0  0  0  0
    4.5083    3.6839   -0.3805 H   0  0  0  0  0
    8.1356    3.5176    1.5518 H   0  0  0  0  0
    6.9133    4.7938    1.5213 H   0  0  0  0  0
    9.1985    5.7511    1.6714 H   0  0  0  0  0
    9.6982    4.8622    0.2314 H   0  0  0  0  0
    7.6205    7.0987    0.3636 H   0  0  0  0  0
    9.2079    7.1758   -0.4008 H   0  0  0  0  0
    7.3478    6.8071   -2.0541 H   0  0  0  0  0
    8.5559    5.5203   -2.0827 H   0  0  0  0  0
    5.8370    5.4377   -0.6859 H   0  0  0  0  0
    6.3137    4.5452   -2.1490 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  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4 28  1  0  0  0
  4  5  2  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
  7 27  1  0  0  0
  8  9  2  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 43  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
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 15 16  2  0  0  0
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 29 34  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 53  1  0  0  0
 30 54  1  0  0  0
 31 32  1  0  0  0
 31 55  1  0  0  0
 31 56  1  0  0  0
 32 33  1  0  0  0
 32 57  1  0  0  0
 32 58  1  0  0  0
 33 34  1  0  0  0
 33 59  1  0  0  0
 33 60  1  0  0  0
 34 61  1  0  0  0
 34 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL213873

>  <PubChem CID>
10310778

>  <Formula>
C27H28F3N3O

>  <Molecular Weight>
467.536000

>  <IUPAC Name>
(E)-N-(4-piperidin-1-yl-2-propylquinolin-6-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

>  <XlogP>
6.500

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCC1=NC2=C(C=C(C=C2)NC(=O)C=CC3=CC=C(C=C3)C(F)(F)F)C(=C1)N4CCCCC4

>  <Isomeric SMILES>
CCCC1=NC2=C(C=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)C(F)(F)F)C(=C1)N4CCCCC4

>  <InChI Std. ID>
InChI=1S/C27H28F3N3O/c1-2-6-21-18-25(33-15-4-3-5-16-33)23-17-22(12-13-24(23)31-21)32-26(34)14-9-19-7-10-20(11-8-19)27(28,29)30/h7-14,17-18H,2-6,15-16H2,1H3,(H,32,34)/b14-9+

>  <InChI Key>
AMQCCJITDXPYII-NTEUORMPSA-N

