Mrv2104 06072104302D          

 21 21  0  0  0  0            999 V2000
   -1.3169   -1.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314   -2.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314   -3.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169   -3.6151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -3.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -2.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119   -3.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119   -4.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -3.2028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459   -3.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604   -3.2028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458   -4.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169   -1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314   -0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314    0.0973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169    0.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169    1.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314    1.7473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024    1.7473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024    0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -0.7276    0.0000 O   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  0  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
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001473

> <DATABASE_NAME>
phytohub

> <SMILES>
OCC(\N=C/C=C1\CC(NC(=C1)C(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C12H14N2O7/c15-5-9(12(20)21)13-2-1-6-3-7(10(16)17)14-8(4-6)11(18)19/h1-3,8-9,14-15H,4-5H2,(H,16,17)(H,18,19)(H,20,21)/b6-1-,13-2-

> <INCHI_KEY>
FPSPMXPRFYBHKR-RWQNULSYNA-N

> <FORMULA>
C12H14N2O7

> <MOLECULAR_WEIGHT>
298.251

> <EXACT_MASS>
298.080100799

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1981497054317163

> <JCHEM_AVERAGE_POLARIZABILITY>
27.7908800568298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-4.441759682102513

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.5882271780699364

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5129385509061846

> <JCHEM_PKA_STRONGEST_BASIC>
7.763436206816465

> <JCHEM_POLAR_SURFACE_AREA>
156.51999999999998

> <JCHEM_REFRACTIVITY>
69.85600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.71e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$