4021
  Mrv0541 02231503072D          

 13 14  0  0  0  0            999 V2000
    4.5550    0.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1029    0.2586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4355    0.7436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155    1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6904    1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7704    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1029   -0.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055    2.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885   -0.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8174   -0.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885   -1.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8174   -1.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1029   -2.2163    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  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12243

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NN(C(=O)C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3

> <INCHI_KEY>
QELUYTUMUWHWMC-UHFFFAOYSA-N

> <FORMULA>
C10H10N2O

> <MOLECULAR_WEIGHT>
174.203

> <EXACT_MASS>
174.07931295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.6149320485302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
1.5267006276666666

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.445719541100054

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4771470624699288

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
49.49250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
edaravone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB12243

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Edaravone

> <SYNONYMS>
1-phenyl-3-methyl-5-oxo-2-pyrazoline; 2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one; 3-methyl-1-phenyl-2-pyrazolin-5-one; 3-methyl-1-phenyl-5-pyrazolone; 3-methyl-1-phenylpyrazol-5-one; Edaravone; Methylphenylpyrazolone; Norphenazone; Phenyl methyl pyrazolone; Phenylmethylpyrazolone

> <PRODUCTS>
Radicava; Radicava Ors

> <INTERNATIONAL_BRANDS>
Arone; Radicut

$$$$