Mrv1909 08242223312D          

 15 16  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
  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
M  END
> <DATABASE_ID>
DBMET03543

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3

> <INCHI_KEY>
RLFWWDJHLFCNIJ-UHFFFAOYSA-N

> <FORMULA>
C11H13N3O

> <MOLECULAR_WEIGHT>
203.245

> <EXACT_MASS>
203.105862051

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.1738780725510321e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
21.863757106612216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.33496658466666696

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.06962187840183216

> <JCHEM_POLAR_SURFACE_AREA>
49.57

> <JCHEM_REFRACTIVITY>
60.04170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
noramidopyrine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03543

> <NAME>
4-amino-antipyrine (AA)

> <UNII>
0M0B7474RA

$$$$