Mrv2104 06072104302D          

 20 20  0  0  0  0            999 V2000
   -1.1160   -0.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305   -0.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305   -1.7518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1160   -2.1642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015   -1.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015   -0.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128   -2.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128   -2.9894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273   -1.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450   -2.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2595   -1.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449   -2.9894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160    0.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305    0.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305    1.5482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160    1.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160    2.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305    3.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016    3.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016    1.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  5  6  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  3 10  1  6  0  0  0
 10 12  2  0  0  0  0
 10 11  1  0  0  0  0
  1 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 18  2  0  0  0  0
 16 20  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001470

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C12H14N2O6/c1-6(10(15)16)13-3-2-7-4-8(11(17)18)14-9(5-7)12(19)20/h2-4,6,9,14H,5H2,1H3,(H,15,16)(H,17,18)(H,19,20)/b7-2-,13-3-/t6?,9-/s2

> <INCHI_KEY>
XZPOAQOHKACLJQ-VWJRUGEJNA-N

> <FORMULA>
C12H14N2O6

> <MOLECULAR_WEIGHT>
282.252

> <EXACT_MASS>
282.085186179

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0246103368100228

> <JCHEM_AVERAGE_POLARIZABILITY>
27.20965903641141

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4E)-4-[(2Z)-2-[(1-carboxyethyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
-3.382102229708963

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.7336032955838685

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6267077665329754

> <JCHEM_PKA_STRONGEST_BASIC>
8.753063959214865

> <JCHEM_POLAR_SURFACE_AREA>
136.29

> <JCHEM_REFRACTIVITY>
68.31230000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4E)-4-[(2Z)-2-[(1-carboxyethyl)imino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$