1435
  Mrv0541 02231215292D          

 14 15  0  0  1  0            999 V2000
    1.6500    0.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    0.2690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    0.7540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    0.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5541    0.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB01435

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Antipyrine

> <SYNONYMS>
Acetasol; Analgesine; Anodynin; Anodynine; Antipirin; Antipyrin; Antipyrinum; Azophen; Azophenum; Fenazon [czech]; Fenazona [inn-spanish]; Fenazone; Phenazone; Phenozone

> <BRANDS>
Apirelina; Sedatin; Sedatine

> <CHEMICAL_FORMULA>
C11H12N2O

> <MOLECULAR_WEIGHT>
188.2258

> <EXACT_MASS>
188.094963016

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

> <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>
InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N

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

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_BASIC_PKA>
0.37

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.22

> <ALOGPS_LOGS>
-0.6

> <JCHEM_POLARIZABILITY>
20.4

> <JCHEM_POLAR_SURFACE_AREA>
23.55

> <JCHEM_REFRACTIVITY>
56.42

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <ALOGPS_SOLUBILITY>
4.74e+01 g/l

$$$$