
 CHEMBL551869

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.8511    1.2240    0.0194 C   0  0  0  0  0
    2.8912   -0.1428    0.2705 C   0  0  0  0  0
    1.7106   -0.8906    0.2437 C   0  0  0  0  0
    0.4831   -0.3052   -0.0337 C   0  0  0  0  0
    0.4472    1.0818   -0.2919 C   0  0  0  0  0
    1.6320    1.8379   -0.2609 C   0  0  0  0  0
   -0.7925    1.6645   -0.5804 C   0  0  0  0  0
   -1.9356    0.8729   -0.6129 C   0  0  0  0  0
   -1.8045   -0.4842   -0.3521 C   0  0  0  0  0
   -0.6207   -1.0711   -0.0522 N   0  0  0  0  0
   -3.0213   -1.3484   -0.3657 C   0  0  0  0  0
   -4.1329   -0.8291   -0.4740 O   0  0  0  0  0
   -2.9535   -2.8293   -0.2190 C   0  0  0  0  0
   -1.8981   -3.5981   -0.7220 C   0  0  0  0  0
   -1.8910   -4.9874   -0.5488 C   0  0  0  0  0
   -2.9540   -5.6200    0.1059 C   0  0  0  0  0
   -4.0253   -4.8599    0.5802 C   0  0  0  0  0
   -4.0267   -3.4722    0.4151 C   0  0  0  0  0
   -3.0081   -7.3285    0.3524 Cl  0  0  0  0  0
   -0.5371   -5.8646   -1.1714 Cl  0  0  0  0  0
    3.7663    1.8103    0.0404 H   0  0  0  0  0
    3.8374   -0.6322    0.4872 H   0  0  0  0  0
    1.7526   -1.9595    0.4413 H   0  0  0  0  0
    1.6106    2.9076   -0.4569 H   0  0  0  0  0
   -0.8747    2.7298   -0.7815 H   0  0  0  0  0
   -2.9045    1.3098   -0.8341 H   0  0  0  0  0
   -1.0754   -3.1314   -1.2569 H   0  0  0  0  0
   -4.8642   -5.3393    1.0796 H   0  0  0  0  0
   -4.8703   -2.8912    0.7869 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  3  4  2  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 24  1  0  0  0
  7  8  2  0  0  0
  7 25  1  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 27  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 28  1  0  0  0
 18 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL551869

>  <PubChem CID>
45270900

>  <Formula>
C16H9Cl2NO

>  <Molecular Weight>
302.154000

>  <IUPAC Name>
(3,4-dichlorophenyl)-quinolin-2-ylmethanone

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1=CC=C2C(=C1)C=CC(=N2)C(=O)C3=CC(=C(C=C3)Cl)Cl

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C=CC(=N2)C(=O)C3=CC(=C(C=C3)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C16H9Cl2NO/c17-12-7-5-11(9-13(12)18)16(20)15-8-6-10-3-1-2-4-14(10)19-15/h1-9H

>  <InChI Key>
AZOFDVUIHSRINF-UHFFFAOYSA-N

