Mrv0541 02241220052D          

 15 15  0  0  0  0            999 V2000
    2.1248    0.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   -1.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -1.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615    0.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615    1.8040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030   -1.8040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030   -1.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248   -0.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    1.8040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001057

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)C1C\C(=C\C=O)C=C(N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h1-3,7,10H,4H2,(H,12,13)(H,14,15)/b5-1+

> <INCHI_KEY>
YQDKULBMDMPFLH-ORCRQEGFSA-N

> <FORMULA>
C9H9NO5

> <MOLECULAR_WEIGHT>
211.1715

> <EXACT_MASS>
211.048072403

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
19.03711146530265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z)-4-(2-oxoethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
-0.9358051243333332

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.155163588475271

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4254683422539434

> <JCHEM_PKA_STRONGEST_BASIC>
-0.013612267174621828

> <JCHEM_POLAR_SURFACE_AREA>
103.70000000000002

> <JCHEM_REFRACTIVITY>
50.78000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z)-4-(2-oxoethylidene)-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001057

> <GENERIC_NAME>
Betalamic acid

$$$$