
 CHEMBL239604

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.5497   -2.6347   -0.4981 C   0  0  0  0  0
    1.4353   -1.5830   -0.7504 C   0  0  0  0  0
    2.8187   -1.7589   -0.6067 C   0  0  0  0  0
    3.3020   -3.0024   -0.1936 C   0  0  0  0  0
    2.4135   -4.0488    0.0641 C   0  0  0  0  0
    1.0405   -3.8721   -0.0894 C   0  0  0  0  0
    3.0174   -5.5772    0.5805 Cl  0  0  0  0  0
    3.6404   -0.6490   -0.8938 N   0  0  0  0  0
    5.0198   -0.6058   -0.9130 C   0  0  0  0  0
    5.7791   -1.5414   -0.6813 O   0  0  0  0  0
    5.6301    0.6947   -1.2677 C   0  0  0  0  0
    7.0329    0.8250   -1.4205 C   0  0  0  0  0
    7.6753    2.0442   -1.7625 C   0  0  0  0  0
    6.9748    3.2439   -1.9779 C   0  0  0  0  0
    5.5797    3.1453   -1.8308 C   0  0  0  0  0
    4.6484    4.1014   -1.9659 N   0  0  0  0  0
    3.5173    3.4411   -1.7100 N   0  0  0  0  0
    3.5758    2.1303   -1.4310 N   0  0  0  0  0
    4.9037    1.8853   -1.4823 C   0  0  0  0  0
   -0.5202   -2.4884   -0.6221 H   0  0  0  0  0
    1.0299   -0.6264   -1.0714 H   0  0  0  0  0
    4.3628   -3.1820   -0.0566 H   0  0  0  0  0
    0.3541   -4.6909    0.1081 H   0  0  0  0  0
    3.1617    0.2199   -1.1319 H   0  0  0  0  0
    7.6583   -0.0580   -1.2708 H   0  0  0  0  0
    8.7616    2.0471   -1.8615 H   0  0  0  0  0
    7.4665    4.1725   -2.2370 H   0  0  0  0  0
    2.6240    3.9286   -1.7292 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 23  1  0  0  0
  8  9  1  0  0  0
  8 24  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 19  1  0  0  0
 12 13  1  0  0  0
 12 25  1  0  0  0
 13 14  2  0  0  0
 13 26  1  0  0  0
 14 15  1  0  0  0
 14 27  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 28  1  0  0  0
 18 19  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL239604

>  <PubChem CID>
44438471

>  <Formula>
C13H9ClN4O

>  <Molecular Weight>
272.692000

>  <IUPAC Name>
N-(3-chlorophenyl)-2H-benzotriazole-4-carboxamide

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC(=CC(=C1)Cl)NC(=O)C2=CC=CC3=NNN=C32

>  <Isomeric SMILES>
C1=CC(=CC(=C1)Cl)NC(=O)C2=CC=CC3=NNN=C32

>  <InChI Std. ID>
InChI=1S/C13H9ClN4O/c14-8-3-1-4-9(7-8)15-13(19)10-5-2-6-11-12(10)17-18-16-11/h1-7H,(H,15,19)(H,16,17,18)

>  <InChI Key>
AKZGCDNVTSOAIC-UHFFFAOYSA-N

