72666
  -OEChem-08242219293D

 30 31  0     1  0  0  0  0  0999 V2000
    0.8610    1.8503   -0.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172    2.3238    0.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813   -1.5645    0.1485 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2258   -0.2505    0.1483 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638    0.2915   -0.5553 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381   -1.4868   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0405   -0.2153   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8424    0.6325   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055    0.0523    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1963   -2.4924    1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.7154   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693    1.3422    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131   -0.9366   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272    1.6403    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708   -0.6386   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3278    0.6499   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163    1.5174   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872   -2.3787    2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879   -3.5243    0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2453   -2.3470    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4961   -2.4918   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394   -3.3977   -1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -3.2381    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9599   -0.3395   -0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052    2.1326    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940   -1.9414   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7844    2.6419    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5715   -1.4071   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3849    0.8822   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7574    1.6883   -0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 17  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 17  1  0  0  0  0
  5 24  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 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03542

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1N(C(=O)C(NC=O)=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>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.1480751552467945e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
24.11924922018111

> <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)formamide

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
0.1051144796666666

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.664373135646683

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7504923715584176

> <JCHEM_POLAR_SURFACE_AREA>
52.65

> <JCHEM_REFRACTIVITY>
64.99500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
noramidopyrine

> <JCHEM_VEBER_RULE>
0

$$$$