Mrv0541 02231220512D          

 16 16  0  0  0  0            999 V2000
   -0.2191    0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945    0.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9326    0.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4905    1.7949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945   -0.6814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9326   -0.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482    0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0181   -0.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216   -0.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919   -0.1427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140   -0.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195   -1.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351   -0.2713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006794

> <DATABASE_NAME>
bmdb

> <SMILES>
OC(=O)CCC1C(O)=CC(=NC1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO6/c11-6-3-5(9(15)16)10-8(14)4(6)1-2-7(12)13/h3-4,11H,1-2H2,(H,12,13)(H,15,16)

> <INCHI_KEY>
PAKGMMKOUIXEKV-UHFFFAOYSA-N

> <FORMULA>
C9H9NO6

> <MOLECULAR_WEIGHT>
227.1709

> <EXACT_MASS>
227.042987025

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
19.85860005437544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(2-carboxyethyl)-4-hydroxy-6-oxo-5,6-dihydropyridine-2-carboxylic acid

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-0.45332399000000023

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.8539559274662696

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.533677528916019

> <JCHEM_PKA_STRONGEST_BASIC>
-5.397338741243006

> <JCHEM_POLAR_SURFACE_AREA>
124.26000000000002

> <JCHEM_REFRACTIVITY>
50.69080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-carboxyethyl)-4-hydroxy-6-oxo-5H-pyridine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006794

> <GENERIC_NAME>
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate

> <SYNONYMS>
5-(beta-Carboxyethyl)-4,6-dihydroxypicolinate

$$$$