Marvin  08271311192D          

 31 33  0  0  0  0            999 V2000
   -4.1307    0.0752    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2689   -1.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4131   -0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8467   -0.3450    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.1421    0.8972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822   -1.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2689   -2.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4131   -1.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6977    0.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6977   -1.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822   -0.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513   -1.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632   -1.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5922   -1.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5922   -2.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777   -1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777   -2.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632   -2.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776   -0.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5921    0.0703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5921    0.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066    1.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7356    2.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7356    1.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0210    2.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0210    0.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066    2.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512   -2.8172    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -1.1672    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -2.8172    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8776    1.3078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  2  6  1  0  0  0  0
  7  2  2  0  0  0  0
 12  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  2  0  0  0  0
  6 11  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
 18 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 14 29  1  0  0  0  0
 17 15  2  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 18 17  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  2  0  0  0  0
 22 26  1  0  0  0  0
 22 27  2  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 26 24  2  0  0  0  0
 27 25  1  0  0  0  0
M  CHG  2   1   1   4  -1
M  END
> <ID>
CHEBI:75336

> <NAME>
2-[(benzoylamino)methyl]-3,4,6-trichlorophenyl 4-nitrobenzoate

> <DEFINITION>
A member of the class of  benzamides obtained by the formal condensation of 2-(aminomethyl)-3,4,6-trichlorophenol and  benzoic acid. The carboxamide is further esterified at the phenolic hydroxy group by 4-nitrobenzoic acid.

> <STAR>
3

> <IUPAC_NAME>
2-[(benzoylamino)methyl]-3,4,6-trichlorophenyl 4-nitrobenzoate

> <FORMULA>
C21H13Cl3N2O5

> <MASS>
479.69700

> <MONOISOTOPIC_MASS>
477.98900

> <CHARGE>
0

> <SMILES>
[O-][N+](=O)c1ccc(cc1)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1CNC(=O)c1ccccc1

> <INCHI>
InChI=1S/C21H13Cl3N2O5/c22-16-10-17(23)19(31-21(28)13-6-8-14(9-7-13)26(29)30)15(18(16)24)11-25-20(27)12-4-2-1-3-5-12/h1-10H,11H2,(H,25,27)

> <INCHIKEY>
BPXPNWUTEUHQFS-UHFFFAOYSA-N

$$$$