Mrv1572004221604432D          

 23 25  0  0  0  0            999 V2000
    4.9177   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984   -4.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628   -3.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477   -3.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    2.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -2.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -2.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136   -1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 12  1  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  2  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 15  1  4  0  0  0
 19 16  2  0  0  0  0
 20  2  1  0  0  0  0
 20 12  1  0  0  0  0
 21 14  1  0  0  0  0
 21 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018272

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1N(C(=O)C(N=C(O)C2=CN=CC=C2)=C1C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16N4O2/c1-12-15(19-16(22)13-7-6-10-18-11-13)17(23)21(20(12)2)14-8-4-3-5-9-14/h3-11H,1-2H3,(H,19,22)

> <INCHI_KEY>
BRZANEXCSZCZCI-UHFFFAOYSA-N

> <FORMULA>
C17H16N4O2

> <MOLECULAR_WEIGHT>
308.341

> <EXACT_MASS>
308.127325771

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
32.88282417526951

> <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)pyridine-3-carboximidic acid

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.6099193260000007

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.2300387987459676

> <JCHEM_PKA_STRONGEST_BASIC>
3.8460713860887576

> <JCHEM_POLAR_SURFACE_AREA>
69.03

> <JCHEM_REFRACTIVITY>
88.52080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thylin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Nifenazone

> <CAS>
2139-47-1

$$$$