Mrv1902 01251923362D          

 14 15  0  0  0  0            999 V2000
    0.4125    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    0.7305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4643    0.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    0.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.5168    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
> <DATABASE_ID>
DB01435

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
VEQOALNAAJBPNY-UHFFFAOYSA-N

> <FORMULA>
C11H12N2O

> <MOLECULAR_WEIGHT>
188.2258

> <EXACT_MASS>
188.094963016

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.40356960151275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.2189718436666666

> <ALOGPS_LOGS>
-0.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.48597519414203333

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
56.41680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
antipyrine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01435

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Antipyrine

> <SYNONYMS>
1,2-Dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one; 2,3-Dimethyl-1-phenyl-5-pyrazolone; Analgesine; Antipyrine; Fenazon; Fenazona; Phenazon; Phenazone

> <PRODUCTS>
Acella Antipyrine and Benzocaine Otic; Antidouleurs Rezall; Antipyrine and Benzocaine; Antipyrine and Benzocaine Otic; Auralgan; Auralgan Eardrops; Auralgan Solution; Aurax Otic; Aurodex; Aurodex Antipyrine and Benzocaine Otic; Chlorphenylcaine; Formule L2; Ortizol Otic Solution; Oti Cal; Otic Care Antipyrine and Benzocaine; Otic Edge; Otozin; Treagan Otic

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