Mrv1909 08242223342D          

 18 19  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
   -1.4141    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
   -0.1766    2.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0016    2.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358    2.8888    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
 16 17  2  0  0  0  0
 18 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03544

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1N(C(=O)C(NC(C)=O)=C1C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)

> <INCHI_KEY>
OIAGWXKSCXPNNZ-UHFFFAOYSA-N

> <FORMULA>
C13H15N3O2

> <MOLECULAR_WEIGHT>
245.282

> <EXACT_MASS>
245.116426735

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.0085894869949788e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
26.2254263009181

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
0.15381318766666627

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.519155217678843

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7636343472219522

> <JCHEM_POLAR_SURFACE_AREA>
52.65

> <JCHEM_REFRACTIVITY>
69.48550000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminophenazone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03544

> <NAME>
4-acetyl-amino-antipyrine (AAA)

> <UNII>
535H9N144Z

$$$$