Mrv2104 06072104223D          

 21 21  0  0  0  0            999 V2000
    4.0883    0.9143   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500   -0.4602   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0398    0.3517    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6314    0.7931   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128    0.1484   -1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911    0.4089    1.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008   -0.2585   -0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161    0.1751    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1863    0.6156    1.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626    0.4222   -0.7051 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9677   -0.3817   -1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7715    0.8534    3.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5011   -0.4737   -1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9092    0.3604   -1.2088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0063    0.6059    0.6400 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3177    0.1010   -2.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9619   -0.8365   -0.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9848    1.0491    3.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889    0.8452    4.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4966   -0.9237   -0.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022   -0.8213   -2.7226 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4 14  1  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  6  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000445

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C13H16N2O6/c16-11(17)2-1-4-14-5-3-8-6-9(12(18)19)15-10(7-8)13(20)21/h3,5-6,10,15H,1-2,4,7H2,(H,16,17)(H,18,19)(H,20,21)/b8-3-,14-5-/t10-/s2

> <INCHI_KEY>
ICGRVJRPJJYWPZ-TXFRBLHSNA-N

> <FORMULA>
C13H16N2O6

> <MOLECULAR_WEIGHT>
296.279

> <EXACT_MASS>
296.100836243

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9983190390519735

> <JCHEM_AVERAGE_POLARIZABILITY>
29.62389488760626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
-3.5800596923165156

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.429945588020239

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6902941452743003

> <JCHEM_PKA_STRONGEST_BASIC>
10.344699412982047

> <JCHEM_POLAR_SURFACE_AREA>
136.29

> <JCHEM_REFRACTIVITY>
73.2728

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$