65743
  -OEChem-08242219343D

 33 34  0     1  0  0  0  0  0999 V2000
   -0.7920    1.6285    0.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507    2.1555    0.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680   -1.7069    0.0989 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.5307   -0.3511    0.2166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407   -0.1402   -0.1933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097   -1.7517   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532   -0.5295   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6380    0.4201    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569    0.1181    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189   -2.6777    0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175   -3.0479   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010    1.4163    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -0.7139   -0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5067    1.8778    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1373   -0.2526   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4681    1.1832   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747    1.0433   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9562    1.3286   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -2.4424    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951   -3.6717    0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986   -2.7312    1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560   -3.6019   -1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734   -2.9101   -0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8682   -3.6657    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7346   -0.8629   -0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845    2.0862    0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6022   -1.7153   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714    2.8845    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896   -0.8990   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4911    1.4027   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1954    2.3654   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4630    1.0546    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3083    0.6837   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03544

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OIAGWXKSCXPNNZ-UHFFFAOYSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)

> <INCHI_KEY>
OIAGWXKSCXPNNZ-UHFFFAOYSA-N

> <FORMULA>
C13H15N3O2

> <MOLECULAR_WEIGHT>
245.282

> <EXACT_MASS>
245.116426735

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.0085894869949788e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
26.2254263009181

> <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)acetamide

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
0.15381318766666627

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.519155217678843

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7636343472219522

> <JCHEM_POLAR_SURFACE_AREA>
52.65

> <JCHEM_REFRACTIVITY>
69.48550000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminophenazone

> <JCHEM_VEBER_RULE>
0

$$$$