
 CHEMBL425979

 61 63  0  0  0  0  0  0  0  0999 V2000
    1.1665    2.1923   -2.1192 C   0  0  0  0  0
    2.6472    1.9912   -1.8386 C   0  0  0  0  0
    2.9193    1.8599   -0.3399 C   0  0  0  0  0
    4.3854    1.6461   -0.0643 C   0  0  0  0  0
    4.8264    0.3711   -0.0990 N   0  0  0  0  0
    6.1295    0.1415    0.1093 C   0  0  0  0  0
    7.0650    1.1651    0.3618 C   0  0  0  0  0
    8.4175    0.8046    0.5916 C   0  0  0  0  0
    8.8570   -0.5196    0.5085 C   0  0  0  0  0
    7.9109   -1.5109    0.2808 C   0  0  0  0  0
    6.5681   -1.1713    0.0817 C   0  0  0  0  0
   10.2311   -0.7535    0.7067 N   0  0  0  0  0
   11.0260   -1.8367    0.4536 C   0  0  0  0  0
   12.1617   -1.8931    0.9188 O   0  0  0  0  0
   10.5260   -2.8883   -0.4568 C   0  0  0  0  0
   10.8327   -4.1719   -0.2209 C   0  0  0  0  0
   10.2797   -5.2784   -1.0100 C   0  0  0  0  0
    9.8737   -6.4396   -0.3419 C   0  0  0  0  0
    9.3093   -7.5072   -1.0462 C   0  0  0  0  0
    9.1512   -7.4383   -2.4370 C   0  0  0  0  0
    9.5841   -6.2852   -3.1088 C   0  0  0  0  0
   10.1478   -5.2180   -2.4022 C   0  0  0  0  0
    8.5252   -8.5728   -3.2105 C   0  0  0  0  0
    7.3947   -8.1912   -3.8678 F   0  0  0  0  0
    9.3580   -9.0780   -4.1622 F   0  0  0  0  0
    8.1632   -9.6306   -2.4319 F   0  0  0  0  0
    6.5953    2.5062    0.3835 C   0  0  0  0  0
    5.2303    2.7252    0.1660 C   0  0  0  0  0
    7.4873    3.5780    0.5836 N   0  0  0  0  0
    7.1065    4.6592    1.5023 C   0  0  0  0  0
    7.3580    4.2356    2.9421 C   0  0  0  0  0
    8.2933    3.9500   -0.5917 C   0  0  0  0  0
    7.5248    4.7951   -1.5962 C   0  0  0  0  0
    0.9934    2.2813   -3.1963 H   0  0  0  0  0
    0.7968    3.1040   -1.6392 H   0  0  0  0  0
    0.5783    1.3461   -1.7498 H   0  0  0  0  0
    3.2101    2.8368   -2.2521 H   0  0  0  0  0
    2.9932    1.0930   -2.3649 H   0  0  0  0  0
    2.3574    1.0092    0.0667 H   0  0  0  0  0
    2.5653    2.7491    0.1956 H   0  0  0  0  0
    9.1331    1.5924    0.8178 H   0  0  0  0  0
    8.1564   -2.5667    0.2951 H   0  0  0  0  0
    5.8409   -1.9614   -0.0927 H   0  0  0  0  0
   10.7557   -0.0070    1.1487 H   0  0  0  0  0
    9.8989   -2.5746   -1.2813 H   0  0  0  0  0
   11.4538   -4.4416    0.6315 H   0  0  0  0  0
    9.9748   -6.5163    0.7391 H   0  0  0  0  0
    8.9876   -8.3917   -0.4981 H   0  0  0  0  0
    9.4811   -6.2126   -4.1908 H   0  0  0  0  0
   10.4815   -4.3419   -2.9543 H   0  0  0  0  0
    4.8237    3.7291    0.1356 H   0  0  0  0  0
    6.0666    4.9763    1.3756 H   0  0  0  0  0
    7.7190    5.5482    1.3071 H   0  0  0  0  0
    8.4128    3.9808    3.0926 H   0  0  0  0  0
    6.7585    3.3618    3.2157 H   0  0  0  0  0
    7.1047    5.0513    3.6266 H   0  0  0  0  0
    8.6890    3.0626   -1.0993 H   0  0  0  0  0
    9.1707    4.5114   -0.2475 H   0  0  0  0  0
    6.6785    4.2447   -2.0178 H   0  0  0  0  0
    8.1839    5.0803   -2.4227 H   0  0  0  0  0
    7.1402    5.7125   -1.1403 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  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 41  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 42  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 20  2  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 49  1  0  0  0
 22 50  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 28 51  1  0  0  0
 29 32  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 52  1  0  0  0
 30 53  1  0  0  0
 31 54  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 59  1  0  0  0
 33 60  1  0  0  0
 33 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL425979

>  <PubChem CID>
44417996

>  <Formula>
C26H28F3N3O

>  <Molecular Weight>
455.525000

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

>  <XlogP>
6.4

>  <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)N(CC)CC

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

>  <InChI Std. ID>
InChI=1S/C26H28F3N3O/c1-4-7-20-17-24(32(5-2)6-3)22-16-21(13-14-23(22)30-20)31-25(33)15-10-18-8-11-19(12-9-18)26(27,28)29/h8-17H,4-7H2,1-3H3,(H,31,33)/b15-10+

>  <InChI Key>
FYXAYDYUZPOYEP-XNTDXEJSSA-N

