
 CHEMBL216510

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.3571    2.3908   -2.2462 C   0  0  0  0  0
    2.6244    3.6219   -1.3900 C   0  0  0  0  0
    3.1315    3.2890    0.0155 C   0  0  0  0  0
    4.4736    2.6049    0.0153 C   0  0  0  0  0
    4.4622    1.2555   -0.0095 N   0  0  0  0  0
    5.6274    0.6026   -0.1109 C   0  0  0  0  0
    6.8772    1.2542   -0.1395 C   0  0  0  0  0
    8.0478    0.4660   -0.2941 C   0  0  0  0  0
    7.9903   -0.9299   -0.4014 C   0  0  0  0  0
    6.7465   -1.5458   -0.3547 C   0  0  0  0  0
    5.5872   -0.7776   -0.2115 C   0  0  0  0  0
    9.2111   -1.6254   -0.5370 N   0  0  0  0  0
    9.3816   -2.9919   -0.6352 C   0  0  0  0  0
    8.5074   -3.8475   -0.6724 O   0  0  0  0  0
   10.8232   -3.3690   -0.6676 C   0  0  0  0  0
   11.1688   -4.6537   -0.4907 C   0  0  0  0  0
   12.5544   -5.1352   -0.4376 C   0  0  0  0  0
   13.5640   -4.6211   -1.2614 C   0  0  0  0  0
   14.8678   -5.1218   -1.1857 C   0  0  0  0  0
   15.1649   -6.1496   -0.2927 C   0  0  0  0  0
   14.1677   -6.6846    0.5203 C   0  0  0  0  0
   12.8659   -6.1814    0.4415 C   0  0  0  0  0
   17.1016   -6.8931   -0.1772 I   0  0  0  0  0
    6.8736    2.6659   -0.0134 C   0  0  0  0  0
    5.6501    3.3386   -0.0080 C   0  0  0  0  0
    8.0558    3.4335   -0.1105 N   0  0  0  0  0
    1.8754    2.6822   -3.1857 H   0  0  0  0  0
    1.6963    1.6852   -1.7309 H   0  0  0  0  0
    3.2867    1.8709   -2.5016 H   0  0  0  0  0
    1.6890    4.1849   -1.2943 H   0  0  0  0  0
    3.3372    4.2726   -1.9087 H   0  0  0  0  0
    2.4034    2.6494    0.5311 H   0  0  0  0  0
    3.1971    4.2108    0.6072 H   0  0  0  0  0
    9.0133    0.9600   -0.3457 H   0  0  0  0  0
    6.6293   -2.6218   -0.4320 H   0  0  0  0  0
    4.6216   -1.2780   -0.1885 H   0  0  0  0  0
   10.0434   -1.0523   -0.5282 H   0  0  0  0  0
   11.5604   -2.5891   -0.8008 H   0  0  0  0  0
   10.3995   -5.4078   -0.3271 H   0  0  0  0  0
   13.3488   -3.8350   -1.9815 H   0  0  0  0  0
   15.6345   -4.7055   -1.8332 H   0  0  0  0  0
   14.3828   -7.4913    1.2167 H   0  0  0  0  0
   12.0975   -6.6094    1.0821 H   0  0  0  0  0
    5.6128    4.4224   -0.0128 H   0  0  0  0  0
    7.9509    4.3772    0.2521 H   0  0  0  0  0
    8.8647    2.9780    0.2984 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4 25  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 24  1  0  0  0
  8  9  2  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 40  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
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 44  1  0  0  0
 26 45  1  0  0  0
 26 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL216510

>  <PubChem CID>
44417843

>  <Formula>
C21H20IN3O

>  <Molecular Weight>
457.315000

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

>  <XlogP>
4.6

>  <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)I)C(=C1)N

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

>  <InChI Std. ID>
InChI=1S/C21H20IN3O/c1-2-3-16-13-19(23)18-12-17(9-10-20(18)24-16)25-21(26)11-6-14-4-7-15(22)8-5-14/h4-13H,2-3H2,1H3,(H2,23,24)(H,25,26)/b11-6+

>  <InChI Key>
BEHNOQZKDVPNIB-IZZDOVSWSA-N

