Mrv1572004251603022D          

 17 18  0  0  0  0            999 V2000
    4.2032    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    2.0602    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
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  1  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14  2  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
  8 16  1  4  0  0  0
 17 12  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM021335

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)

> <INCHI_KEY>
WSJBSKRPKADYRQ-UHFFFAOYSA-N

> <FORMULA>
C12H13N3O2

> <MOLECULAR_WEIGHT>
231.255

> <EXACT_MASS>
231.100776671

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.220846287908444

> <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)carboximidic acid

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
0.9247186066666665

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.082678339223105

> <JCHEM_PKA_STRONGEST_BASIC>
0.975390823754564

> <JCHEM_POLAR_SURFACE_AREA>
56.14

> <JCHEM_REFRACTIVITY>
65.51670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Formylaminoantipyrine

> <CAS>
1672-58-8

> <SYNONYMS>
N-Formyl-4-aminoantipyrin

$$$$