Marvin  08171016172D          

 21 24  0  0  0  0            999 V2000
   10.5563  -18.2553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9138  -16.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9138  -17.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3633  -18.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3443  -16.6110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5581  -16.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8215  -18.7795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2730  -19.4460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4812  -19.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6955  -17.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1867  -18.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1833  -16.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3753  -15.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4677  -16.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4733  -17.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7553  -16.5180    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.5937  -15.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9763  -15.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4013  -14.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7934  -14.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0079  -13.9759    0.0000 C   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
  9  1  1  0  0  0  0
  3  2  2  0  0  0  0
  6  2  1  0  0  0  0
 12  2  1  0  0  0  0
 11  3  1  0  0  0  0
  7  4  2  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
  6  5  2  0  0  0  0
 13  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 15 11  2  0  0  0  0
 14 12  2  0  0  0  0
 17 13  1  0  0  0  0
 18 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
M  END
> <ID>
CHEBI:4858

> <NAME>
estazolam

> <DEFINITION>
A triazolo[4,3-a][1,4]benzodiazepine having a phenyl group at position 6 and a chloro substituent at position 8. A short-acting benzodiazepine with general properties similar to diazepam, it is given by mouth as a hypnotic in the short-term management of insomnia.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:149847

> <SYNONYM>
8-chloro-6-phenyl-4H-s-triazolo(4,3-a)(1,4)benzodiazepine

> <IUPAC_NAME>
8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

> <INN>
estazolamum; estazolam

> <FORMULA>
C16H11ClN4

> <MASS>
294.73800

> <MONOISOTOPIC_MASS>
294.06722

> <CHARGE>
0

> <SMILES>
Clc1ccc-2c(c1)C(=NCc1nncn-21)c1ccccc1

> <INCHI>
InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2

> <INCHIKEY>
CDCHDCWJMGXXRH-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1220868

> <CAS_REGISTRY_NUMBER>
29975-16-4

> <CHEMIDPLUS>
29975-16-4

> <DRUGBANK_ACCESSION>
DB01215

> <KEGG_DRUG_ACCESSION>
D00311

> <NIST_CHEMISTRY_WEBBOOK>
29975-16-4

> <WIKIPEDIA_ACCESSION>
Estazolam

> <PUBMED_CITATION>
7154007

$$$$