
 CHEMBL561189

 36 38  0  0  0  0  0  0  0  0999 V2000
    0.9052    0.5017   -0.2277 C   0  0  0  0  0
    2.3879    0.3771    0.0048 C   0  0  0  0  0
    3.1760    1.5387    0.0700 C   0  0  0  0  0
    4.5476    1.4492    0.2776 C   0  0  0  0  0
    5.1414    0.1995    0.4188 C   0  0  0  0  0
    4.3642   -0.9678    0.3516 C   0  0  0  0  0
    4.9539   -2.2338    0.4846 C   0  0  0  0  0
    4.1724   -3.3859    0.4071 C   0  0  0  0  0
    2.8091   -3.2012    0.2045 C   0  0  0  0  0
    2.2054   -1.9983    0.0778 N   0  0  0  0  0
    2.9674   -0.8903    0.1437 C   0  0  0  0  0
    1.7011   -4.5174    0.1094 Cl  0  0  0  0  0
    4.8065   -4.6979    0.5464 C   0  0  0  0  0
    5.0638   -5.2297    1.7498 C   0  0  0  0  0
    5.7108   -6.5675    1.8309 C   0  0  0  0  0
    6.3065   -7.0553    0.8775 O   0  0  0  0  0
    5.6589   -7.2798    3.1365 C   0  0  0  0  0
    6.6997   -8.1636    3.4503 C   0  0  0  0  0
    6.6920   -8.8553    4.6627 C   0  0  0  0  0
    5.6404   -8.6765    5.5605 C   0  0  0  0  0
    4.5910   -7.8137    5.2453 C   0  0  0  0  0
    4.5949   -7.1183    4.0337 C   0  0  0  0  0
    0.5952    1.5502   -0.2914 H   0  0  0  0  0
    0.3505    0.0434    0.5975 H   0  0  0  0  0
    0.6274    0.0156   -1.1687 H   0  0  0  0  0
    2.7189    2.5196   -0.0435 H   0  0  0  0  0
    5.1524    2.3513    0.3263 H   0  0  0  0  0
    6.2161    0.1420    0.5779 H   0  0  0  0  0
    6.0277   -2.3205    0.6404 H   0  0  0  0  0
    5.0407   -5.2253   -0.3762 H   0  0  0  0  0
    4.8233   -4.7127    2.6707 H   0  0  0  0  0
    7.5197   -8.3144    2.7505 H   0  0  0  0  0
    7.5038   -9.5374    4.9032 H   0  0  0  0  0
    5.6330   -9.2194    6.5027 H   0  0  0  0  0
    3.7633   -7.6909    5.9399 H   0  0  0  0  0
    3.7486   -6.4784    3.7996 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  2  0  0  0
  2 11  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  2  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 13 14  2  0  0  0
 13 30  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 32  1  0  0  0
 19 20  2  0  0  0
 19 33  1  0  0  0
 20 21  1  0  0  0
 20 34  1  0  0  0
 21 22  2  0  0  0
 21 35  1  0  0  0
 22 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL561189

>  <PubChem CID>
5766225

>  <Formula>
C19H14ClNO

>  <Molecular Weight>
307.777000

>  <IUPAC Name>
(E)-3-(2-chloro-8-methylquinolin-3-yl)-1-phenylprop-2-en-1-one

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC=CC2=CC(=C(N=C12)Cl)C=CC(=O)C3=CC=CC=C3

>  <Isomeric SMILES>
CC1=CC=CC2=CC(=C(N=C12)Cl)/C=C/C(=O)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C19H14ClNO/c1-13-6-5-9-15-12-16(19(20)21-18(13)15)10-11-17(22)14-7-3-2-4-8-14/h2-12H,1H3/b11-10+

>  <InChI Key>
ATJXEFUUCNCHAP-ZHACJKMWSA-N

