
 MLS000574219

 37 39  0  0  0  0  0  0  0  0999 V2000
    2.6696   -3.1924    2.9041 C   0  0  0  0  0
    3.9045   -2.9233    2.0974 C   0  0  0  0  0
    4.7818   -3.9624    1.7752 C   0  0  0  0  0
    5.9571   -3.7029    1.0615 C   0  0  0  0  0
    6.2820   -2.4000    0.6657 C   0  0  0  0  0
    5.4047   -1.3645    0.9891 C   0  0  0  0  0
    4.2301   -1.6221    1.7058 C   0  0  0  0  0
    7.4935   -2.2198   -0.0378 N   0  0  0  0  0
    8.0294   -1.0242   -0.4774 C   0  0  0  0  0
    7.5614    0.0980   -0.3161 O   0  0  0  0  0
    9.3260   -1.1285   -1.2027 C   0  0  0  0  0
   10.2456   -0.0771   -1.0639 C   0  0  0  0  0
   11.4506   -0.0617   -1.7865 C   0  0  0  0  0
   11.7437   -1.1590   -2.6175 C   0  0  0  0  0
   10.8304   -2.2142   -2.7491 C   0  0  0  0  0
    9.6168   -2.1944   -2.0583 C   0  0  0  0  0
   13.2809   -1.3675   -3.3866 Cl  0  0  0  0  0
   12.3084    1.0586   -1.6674 N   0  0  0  0  0
   12.8260    1.7498   -2.7260 C   0  0  0  0  0
   12.6501    1.6128   -3.9243 O   0  0  0  0  0
   13.5783    2.8839   -2.1745 C   0  0  0  0  0
   13.3998    2.8892   -0.8549 C   0  0  0  0  0
   12.5474    1.7445   -0.5129 C   0  0  0  0  0
   12.1921    1.5123    0.6297 O   0  0  0  0  0
    2.2010   -4.1313    2.5918 H   0  0  0  0  0
    1.9283   -2.3976    2.7701 H   0  0  0  0  0
    2.9241   -3.2561    3.9667 H   0  0  0  0  0
    4.5579   -4.9820    2.0812 H   0  0  0  0  0
    6.6137   -4.5366    0.8290 H   0  0  0  0  0
    5.6047   -0.3357    0.7072 H   0  0  0  0  0
    3.5751   -0.7899    1.9557 H   0  0  0  0  0
    8.0473   -3.0551   -0.1675 H   0  0  0  0  0
    9.9811    0.7593   -0.4157 H   0  0  0  0  0
   11.0646   -3.0596   -3.3929 H   0  0  0  0  0
    8.9068   -3.0007   -2.2202 H   0  0  0  0  0
   14.1229    3.5845   -2.7824 H   0  0  0  0  0
   13.7772    3.5856   -0.1271 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
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 15 16  2  0  0  0
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 16 35  1  0  0  0
 18 23  1  0  0  0
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 19 20  2  0  0  0
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 23 24  2  0  0  0
M  END

>  <Chemical Name>
MLS000574219

>  <PubChem CID>
885550

>  <Formula>
C18H13ClN2O3

>  <Molecular Weight>
340.763000

>  <IUPAC Name>
4-chloro-3-(2,5-dioxopyrrol-1-yl)-N-(4-methylphenyl)benzamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=C(C=C1)NC(=O)C2=CC(=C(C=C2)Cl)N3C(=O)C=CC3=O

>  <Isomeric SMILES>
CC1=CC=C(C=C1)NC(=O)C2=CC(=C(C=C2)Cl)N3C(=O)C=CC3=O

>  <InChI Std. ID>
InChI=1S/C18H13ClN2O3/c1-11-2-5-13(6-3-11)20-18(24)12-4-7-14(19)15(10-12)21-16(22)8-9-17(21)23/h2-10H,1H3,(H,20,24)

>  <InChI Key>
ACSISLCYYDRVIM-UHFFFAOYSA-N

