11988812
  -OEChem-08022217093D

 25 26  0     0  0  0  0  0  0999 V2000
   -0.7238   -2.6553   -0.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3471    0.7182   -0.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994    2.2496    0.6707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587   -0.3657   -0.0105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289    0.1090   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054    0.5397    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046   -1.7570   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843    0.1438    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292    1.3496   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5306   -0.6806    0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5417   -2.1676   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108   -1.2508    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472    1.8063   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8487   -0.2238    0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1568    1.0196   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306    1.1650    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570    1.5922    0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820    1.9775   -1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3331   -1.6249    1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679   -3.2276   -0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458   -1.5718    0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3892    2.7709   -0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6334   -0.8297    0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1828    1.3758   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0735    1.3768   -0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03219

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CN(C(=O)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9NO3/c14-11-7-6-9(12(15)16)8-13(11)10-4-2-1-3-5-10/h1-8H,(H,15,16)

> <INCHI_KEY>
PETUTZMMIOWORO-UHFFFAOYSA-N

> <FORMULA>
C12H9NO3

> <MOLECULAR_WEIGHT>
215.208

> <EXACT_MASS>
215.058243154

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.020173244348907344

> <JCHEM_AVERAGE_POLARIZABILITY>
21.319144309185617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.3335502863333333

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.110007429486574

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6696441599797467

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
58.71880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-carboxy-pirfenidone

> <JCHEM_VEBER_RULE>
0

$$$$