Marvin  06081010352D          

 22 24  0  0  0  0            999 V2000
    8.2535   -4.5006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2535   -5.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114   -5.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4491   -4.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4491   -6.1708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8041   -4.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8041   -5.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4364   -5.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0896   -4.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2655   -3.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8489   -4.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0896   -6.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3752   -4.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8489   -5.9584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3752   -5.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607   -4.4189    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4772   -3.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8703   -2.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6868   -2.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2936   -2.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8984   -1.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7678   -6.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  8  3  1  0  0  0  0
  6  4  1  0  0  0  0
 10  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
  9  6  1  0  0  0  0
 12  7  1  0  0  0  0
 11  8  2  0  0  0  0
 14  8  1  0  0  0  0
 13  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 10  2  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 20 17  2  0  0  0  0
 19 18  1  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
  2 22  2  0  0  0  0
M  END
> <ID>
CHEBI:3761

> <NAME>
clorazepic acid

> <DEFINITION>
A 1,4-benzodiazepinone in which the oxo group is at position 2, and which is substituted at positions 3, 5, and 7 by carboxy, phenyl and chloro groups, respectively.

> <STAR>
3

> <SYNONYM>
Clorazepic acid; Clorazepate; 7-chloro-2,3-dihydro-2,2-dihydroxy-5-phenyl-1H-1,4-benzodiazepine-3-carboxylic acid

> <IUPAC_NAME>
7-chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylic acid

> <FORMULA>
C16H11ClN2O3

> <MASS>
314.72300

> <MONOISOTOPIC_MASS>
314.04582

> <CHARGE>
0

> <SMILES>
OC(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O

> <INCHI>
InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)

> <INCHIKEY>
XDDJGVMJFWAHJX-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
757058

> <CAS_REGISTRY_NUMBER>
23887-31-2

> <CHEMIDPLUS>
23887-31-2

> <DRUGBANK_ACCESSION>
DB00628

> <KEGG_COMPOUND_ACCESSION>
C06921

> <WIKIPEDIA_ACCESSION>
Clorazepate

$$$$