
 CHEMBL217614

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.4547    1.2086    2.4013 C   0  0  0  0  0
    2.2394    2.2286    1.2909 C   0  0  0  0  0
    2.8637    1.8137   -0.0436 C   0  0  0  0  0
    4.3676    1.7368    0.0023 C   0  0  0  0  0
    4.9063    0.5266    0.2641 N   0  0  0  0  0
    6.2414    0.4058    0.2863 C   0  0  0  0  0
    7.1153    1.4939    0.0890 C   0  0  0  0  0
    8.5126    1.2477    0.0810 C   0  0  0  0  0
    9.0371   -0.0373    0.2685 C   0  0  0  0  0
    8.1572   -1.0872    0.4925 C   0  0  0  0  0
    6.7777   -0.8545    0.4989 C   0  0  0  0  0
   10.4388   -0.1795    0.2134 N   0  0  0  0  0
   11.1582   -1.3566    0.2283 C   0  0  0  0  0
   10.7233   -2.4994    0.2788 O   0  0  0  0  0
   12.6210   -1.0965    0.1457 C   0  0  0  0  0
   13.4470   -2.0636   -0.2788 C   0  0  0  0  0
   14.8935   -1.8434   -0.3590 C   0  0  0  0  0
   15.5227   -1.2800   -1.4829 C   0  0  0  0  0
   16.9044   -1.0721   -1.4924 C   0  0  0  0  0
   17.6611   -1.4241   -0.3776 C   0  0  0  0  0
   17.0529   -1.9832    0.7444 C   0  0  0  0  0
   15.6721   -2.1928    0.7536 C   0  0  0  0  0
   19.3613   -1.1621   -0.3826 Cl  0  0  0  0  0
   14.6280   -0.8148   -2.8881 Cl  0  0  0  0  0
    6.5317    2.7721   -0.0949 C   0  0  0  0  0
    5.1433    2.8692   -0.1969 C   0  0  0  0  0
    7.3033    3.9170   -0.3929 N   0  0  0  0  0
    1.8875    1.4969    3.2920 H   0  0  0  0  0
    3.5092    1.1456    2.6872 H   0  0  0  0  0
    2.1194    0.2132    2.0931 H   0  0  0  0  0
    2.6329    3.2003    1.6121 H   0  0  0  0  0
    1.1603    2.3550    1.1425 H   0  0  0  0  0
    2.5652    2.5269   -0.8221 H   0  0  0  0  0
    2.4628    0.8408   -0.3546 H   0  0  0  0  0
    9.1928    2.0726   -0.1056 H   0  0  0  0  0
    8.5014   -2.1029    0.6609 H   0  0  0  0  0
    6.1017   -1.6916    0.6612 H   0  0  0  0  0
   10.9596    0.6753    0.0712 H   0  0  0  0  0
   12.9888   -0.1229    0.4443 H   0  0  0  0  0
   13.0812   -3.0418   -0.5826 H   0  0  0  0  0
   17.3870   -0.6370   -2.3635 H   0  0  0  0  0
   17.6451   -2.2576    1.6141 H   0  0  0  0  0
   15.2067   -2.6301    1.6357 H   0  0  0  0  0
    4.6688    3.8189   -0.4194 H   0  0  0  0  0
    6.8025    4.7893   -0.2491 H   0  0  0  0  0
    8.2023    3.9326    0.0755 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4 26  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 25  1  0  0  0
  8  9  2  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 36  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 24  1  0  0  0
 19 20  2  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
 26 44  1  0  0  0
 27 45  1  0  0  0
 27 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL217614

>  <PubChem CID>
44418003

>  <Formula>
C21H19Cl2N3O

>  <Molecular Weight>
400.303000

>  <IUPAC Name>
(E)-N-(4-amino-2-propylquinolin-6-yl)-3-(2,4-dichlorophenyl)prop-2-enamide

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCC1=NC2=C(C=C(C=C2)NC(=O)C=CC3=C(C=C(C=C3)Cl)Cl)C(=C1)N

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

>  <InChI Std. ID>
InChI=1S/C21H19Cl2N3O/c1-2-3-15-12-19(24)17-11-16(7-8-20(17)25-15)26-21(27)9-5-13-4-6-14(22)10-18(13)23/h4-12H,2-3H2,1H3,(H2,24,25)(H,26,27)/b9-5+

>  <InChI Key>
IBCKNMVVKQTDGB-WEVVVXLNSA-N

