ChEBI
  Marvin  04240815152D          

 15 15  0  0  0  0            999 V2000
    3.1497  -19.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353  -19.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498  -20.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208  -19.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353  -20.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063  -19.2985    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8643  -20.9484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5787  -20.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5787  -19.7109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932  -20.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0077  -20.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7222  -20.9483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0076  -19.7109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208  -20.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063  -20.9485    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  5  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 10 11  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <ID>
CHEBI:49101

> <NAME>
N-(3,4-dichlorophenyl)malonamic acid

> <DEFINITION>
A dicarboxylic acid monoamide that is the mono-(3,4-dichloroanilide) of malonic acid.

> <STAR>
3

> <IUPAC_NAME>
3-[(3,4-dichlorophenyl)amino]-3-oxopropanoic acid

> <FORMULA>
C9H7Cl2NO3

> <MASS>
248.06222

> <MONOISOTOPIC_MASS>
246.98030

> <CHARGE>
0

> <SMILES>
OC(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1

> <INCHI>
InChI=1S/C9H7Cl2NO3/c10-6-2-1-5(3-7(6)11)12-8(13)4-9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)

> <INCHIKEY>
JEFJREKVJYACNK-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
17722-36-0

> <REAXYS_REGISTRY_NUMBER>
2811204

> <CHEMIDPLUS>
17722-36-0

> <KEGG_COMPOUND_ACCESSION>
C04205

$$$$