
 CHEMBL195351

 56 59  0  0  0  0  0  0  0  0999 V2000
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    5.8528    5.5107    0.2051 O   0  0  0  0  0
    3.9850    6.9461    0.4158 C   0  0  0  0  0
    4.7306    8.0240    0.7090 C   0  0  0  0  0
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    4.7444   10.2696    1.7382 C   0  0  0  0  0
    4.3169   11.5997    1.7915 C   0  0  0  0  0
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    2.7899   11.1956   -0.0230 C   0  0  0  0  0
    3.2176    9.8636   -0.0770 C   0  0  0  0  0
    3.0659   13.4046    1.0256 O   0  0  0  0  0
    2.3365   14.0150   -0.0261 C   0  0  0  0  0
    1.0555   13.5875   -0.0322 F   0  0  0  0  0
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    3.5870   -5.4984   -0.1842 C   0  0  0  0  0
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    5.4264   -4.8226   -1.5540 C   0  0  0  0  0
    5.1841   -3.3369   -1.2100 C   0  0  0  0  0
   -0.1469   -0.4143    0.3209 H   0  0  0  0  0
    0.1488    1.1171   -0.5111 H   0  0  0  0  0
    0.4774    0.9530    1.2402 H   0  0  0  0  0
    1.3896   -2.0322   -0.3140 H   0  0  0  0  0
    1.8737    2.7541    0.3521 H   0  0  0  0  0
    6.0908    3.3143   -0.3037 H   0  0  0  0  0
    6.3391    0.9250   -0.6716 H   0  0  0  0  0
    2.7386    4.8491    0.4143 H   0  0  0  0  0
    2.9196    7.0177    0.2440 H   0  0  0  0  0
    5.7990    7.9165    0.8905 H   0  0  0  0  0
    5.5141    9.9347    2.4306 H   0  0  0  0  0
    4.7596   12.2723    2.5230 H   0  0  0  0  0
    2.0265   11.5068   -0.7304 H   0  0  0  0  0
    2.7911    9.2143   -0.8382 H   0  0  0  0  0
    2.1924   -3.9525    0.3262 H   0  0  0  0  0
    3.7484   -3.8022    1.1649 H   0  0  0  0  0
    3.2797   -6.1563    0.6362 H   0  0  0  0  0
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    4.8938   -5.0827   -2.4772 H   0  0  0  0  0
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    5.4512   -2.7394   -2.0910 H   0  0  0  0  0
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  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 37  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
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  9 12  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL195351

>  <PubChem CID>
10456755

>  <Formula>
C24H23F3N4O2

>  <Molecular Weight>
456.469000

>  <IUPAC Name>
(E)-N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC(=NC2=C1C=C(C=C2)NC(=O)C=CC3=CC=C(C=C3)OC(F)(F)F)N4CCNCC4

>  <Isomeric SMILES>
CC1=CC(=NC2=C1C=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)OC(F)(F)F)N4CCNCC4

>  <InChI Std. ID>
InChI=1S/C24H23F3N4O2/c1-16-14-22(31-12-10-28-11-13-31)30-21-8-5-18(15-20(16)21)29-23(32)9-4-17-2-6-19(7-3-17)33-24(25,26)27/h2-9,14-15,28H,10-13H2,1H3,(H,29,32)/b9-4+

>  <InChI Key>
FXDDFPUEYPXKQX-RUDMXATFSA-N

