Mrv1909 08242223212D          

 17 18  0  0  0  0            999 V2000
   -0.1767    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567   -0.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537   -0.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142    1.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891   -0.5240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891   -1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891   -2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252   -2.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252   -1.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037   -1.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037   -2.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0782   -0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751   -0.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359    1.4599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610    1.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767    2.1745    0.0000 C   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
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01424

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3

> <INCHI_KEY>
RMMXTBMQSGEXHJ-UHFFFAOYSA-N

> <FORMULA>
C13H17N3O

> <MOLECULAR_WEIGHT>
231.2936

> <EXACT_MASS>
231.137162181

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000972098259313

> <JCHEM_AVERAGE_POLARIZABILITY>
25.861353963240937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(dimethylamino)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
1.1505949156666666

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.664808555551031

> <JCHEM_POLAR_SURFACE_AREA>
26.79

> <JCHEM_REFRACTIVITY>
70.11100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminophenazone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01424

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Aminophenazone

> <SYNONYMS>
(Dimethylamino)phenazone; 1-Phenyl-2,3-dimethyl-4-(dimethylamino)-5-pyrazolone; 1-Phenyl-2,3-dimethyl-4-dimethylaminopyrazol-5-one; 1,5-Dimethyl-4-dimethylamino-2-phenyl-3-pyrazolone; 2,3-Dimethyl-4-dimethylamino-1-phenyl-5-pyrazolone; 3-Keto-1,5-dimethyl-4-dimethylamino-2-phenyl-2,3-dihydropyrazole; 4-(Dimethylamino)-1,2-dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one; 4-(Dimethylamino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one; 4-(Dimethylamino)antipyrine; 4-Dimethylamino-1-phenyl-2,3-dimethylpyrazolone; 4-Dimethylamino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one; 4-Dimethylamino-2,3-dimethyl-1-phenyl-5-pyrazolone; 4-Dimethylaminoantipyrine; 4-Dimethylaminophenazone; Aminofenazona; Aminofenazone; Aminophenazon; Aminophenazone; Aminophenazonum; Aminopyrine; Dimethylaminoantipyrine; Dimethylaminoazophene; Dimethylaminophenazon; Dimethylaminophenazone; Dimethylaminophenyldimethylpyrazolone; Dipyrine

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