QND
  Mrv1652305271900282D          

 13 14  0  0  0  0            999 V2000
   -0.3867   -0.7913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012   -0.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012    0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567    0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567   -0.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422   -0.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277    0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277   -0.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157   -0.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157   -1.6163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301   -0.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022275

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)C1=NC2=C(C=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)

> <INCHI_KEY>
LOAUVZALPPNFOQ-UHFFFAOYSA-N

> <FORMULA>
C10H7NO2

> <MOLECULAR_WEIGHT>
173.1681

> <EXACT_MASS>
173.047678473

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
17.26843664448372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
quinoline-2-carboxylic acid

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
0.7862466196645604

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0967744376974862

> <JCHEM_PKA_STRONGEST_BASIC>
5.22267490435857

> <JCHEM_POLAR_SURFACE_AREA>
50.19

> <JCHEM_REFRACTIVITY>
46.8635

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quinaldic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022275

> <GENERIC_NAME>
Quinaldic acid

$$$$