
 CHEMBL215241

 46 48  0  0  0  0  0  0  0  0999 V2000
    0.9345    3.2955   -1.2893 C   0  0  0  0  0
    2.4309    3.0290   -1.3639 C   0  0  0  0  0
    2.9619    2.5005   -0.0313 C   0  0  0  0  0
    4.4264    2.1446   -0.0699 C   0  0  0  0  0
    4.7339    0.8416    0.1001 N   0  0  0  0  0
    6.0232    0.4734    0.0999 C   0  0  0  0  0
    7.0890    1.3841   -0.0490 C   0  0  0  0  0
    8.4176    0.8779   -0.0478 C   0  0  0  0  0
    8.6892   -0.4848    0.1400 C   0  0  0  0  0
    7.6198   -1.3578    0.2848 C   0  0  0  0  0
    6.3088   -0.8726    0.2568 C   0  0  0  0  0
   10.0415   -0.8886    0.1780 N   0  0  0  0  0
   10.5243   -2.1452    0.4951 C   0  0  0  0  0
    9.8802   -3.1342    0.8100 O   0  0  0  0  0
   12.0139   -2.1859    0.4508 C   0  0  0  0  0
   12.6786   -3.2239    0.9838 C   0  0  0  0  0
   14.1417   -3.3266    0.9502 C   0  0  0  0  0
   14.9628   -2.2283    1.2399 C   0  0  0  0  0
   16.3559   -2.3413    1.1713 C   0  0  0  0  0
   16.9406   -3.5640    0.8292 C   0  0  0  0  0
   16.1282   -4.6724    0.5766 C   0  0  0  0  0
   14.7361   -4.5557    0.6440 C   0  0  0  0  0
   18.6503   -3.7692    0.6975 Cl  0  0  0  0  0
   17.2901   -0.9276    1.5116 Cl  0  0  0  0  0
    6.7494    2.7559   -0.1717 C   0  0  0  0  0
    5.4011    3.1178   -0.2357 C   0  0  0  0  0
    7.7174    3.7522   -0.4295 N   0  0  0  0  0
    0.5703    3.6920   -2.2420 H   0  0  0  0  0
    0.7044    4.0259   -0.5067 H   0  0  0  0  0
    0.3830    2.3751   -1.0716 H   0  0  0  0  0
    2.9442    3.9581   -1.6377 H   0  0  0  0  0
    2.6303    2.3064   -2.1641 H   0  0  0  0  0
    2.3899    1.6086    0.2559 H   0  0  0  0  0
    2.8008    3.2393    0.7634 H   0  0  0  0  0
    9.2450    1.5678   -0.1815 H   0  0  0  0  0
    7.7592   -2.4264    0.4128 H   0  0  0  0  0
    5.4846   -1.5741    0.3667 H   0  0  0  0  0
   10.7197   -0.1579    0.0112 H   0  0  0  0  0
   12.5303   -1.3724   -0.0417 H   0  0  0  0  0
   12.1414   -4.0524    1.4431 H   0  0  0  0  0
   14.5213   -1.2758    1.5238 H   0  0  0  0  0
   16.5720   -5.6312    0.3181 H   0  0  0  0  0
   14.1214   -5.4302    0.4355 H   0  0  0  0  0
    5.1132    4.1526   -0.3869 H   0  0  0  0  0
    7.3877    4.6940   -0.2368 H   0  0  0  0  0
    8.6095    3.5798    0.0198 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 41  1  0  0  0
 19 20  2  0  0  0
 19 24  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>
CHEMBL215241

>  <PubChem CID>
44417856

>  <Formula>
C21H19Cl2N3O

>  <Molecular Weight>
400.303000

>  <IUPAC Name>
(E)-N-(4-amino-2-propylquinolin-6-yl)-3-(3,4-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=CC(=C(C=C3)Cl)Cl)C(=C1)N

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

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

>  <InChI Key>
JDELHCLOQLKVHF-WEVVVXLNSA-N

