Marvin  04191314472D          

 14 15  0  0  0  0            999 V2000
   17.9417   -6.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8617   -6.9117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0648   -7.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1166   -6.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7041   -5.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5292   -7.3967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5292   -8.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5292   -9.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2436   -9.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2436   -8.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8147   -8.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8147   -9.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1966   -6.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9935   -7.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6 13  1  0  0  0  0
  6  2  1  0  0  0  0
 13  1  1  0  0  0  0
  1  4  2  0  0  0  0
  4  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
 10  7  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <ID>
CHEBI:31225

> <NAME>
antipyrine

> <DEFINITION>
A  pyrazolone derivative that is 1,2-dihydropyrazol-3-one substituted with methyl groups at N-1 and C-5 and with a phenyl group at N-2.

> <STAR>
3

> <SYNONYM>
Phenazone; Antipyrine; Antipyrine; 2,3-Dimethyl-1-phenyl-5-pyrazolone; 1,2-Dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one

> <IUPAC_NAME>
1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

> <INN>
phenazonum; phenazone; phenazone; fenazona

> <FORMULA>
C11H12N2O

> <MASS>
188.22580

> <MONOISOTOPIC_MASS>
188.09496

> <CHARGE>
0

> <SMILES>
Cc1cc(=O)n(-c2ccccc2)n1C

> <INCHI>
InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3

> <INCHIKEY>
VEQOALNAAJBPNY-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
157775

> <CAS_REGISTRY_NUMBER>
60-80-0

> <REAXYS_REGISTRY_NUMBER>
157775

> <CHEMIDPLUS>
60-80-0

> <DRUGBANK_ACCESSION>
DB01435

> <KEGG_COMPOUND_ACCESSION>
C13244

> <KEGG_DRUG_ACCESSION>
D01776

> <LINCS_ACCESSION>
LSM-3038

> <NIST_CHEMISTRY_WEBBOOK>
60-80-0

> <WIKIPEDIA_ACCESSION>
Antipyrine

> <PUBMED_CITATION>
24345239; 25038548; 25435228; 25631541; 26703262; 3425858

$$$$