Mrv2104 02072312482D          

 11 11  0  0  0  0            999 V2000
    1.6499   -0.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.9528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002560

> <DATABASE_NAME>
phytohub

> <SMILES>
CN1C=C(C=CC1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO3/c1-8-4-5(7(10)11)2-3-6(8)9/h2-4H,1H3,(H,10,11)

> <INCHI_KEY>
RGZCKPXTNJAWMR-UHFFFAOYSA-N

> <FORMULA>
C7H7NO3

> <MOLECULAR_WEIGHT>
153.137

> <EXACT_MASS>
153.042593089

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00010472988751196466

> <JCHEM_AVERAGE_POLARIZABILITY>
14.310897804090693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
-0.32440816233333314

> <ALOGPS_LOGS>
-0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.275573064942554

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3712490379361437

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
38.9412

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-6-oxopyridine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$