Mrv2104 06072104223D          

 19 19  0  0  0  0            999 V2000
    1.0154   -0.2592   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9359    0.8643   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1891   -1.2208    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906    1.2961    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7581   -0.6508   -0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2812   -0.0646    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901   -1.0900    0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2943    1.3874    0.1353 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2323   -0.5688   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647   -2.2452    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6821    1.6010   -1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915    0.6547   -0.3475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9667    0.2208    0.6337 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9383   -1.5869   -0.4288 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8480    0.6245    0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5773   -2.0849    0.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866   -3.5141    0.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4828    0.8048   -1.8163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    2.6525   -2.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  6  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000444

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C11H12N2O6/c14-9(15)5-12-2-1-6-3-7(10(16)17)13-8(4-6)11(18)19/h1-3,8,13H,4-5H2,(H,14,15)(H,16,17)(H,18,19)/b6-1-,12-2-/t8-/s2

> <INCHI_KEY>
ZZZQMKRQWYRKFG-QNDSSTTFNA-N

> <FORMULA>
C11H12N2O6

> <MOLECULAR_WEIGHT>
268.225

> <EXACT_MASS>
268.069536114

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0126189275081527

> <JCHEM_AVERAGE_POLARIZABILITY>
25.3817996063568

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
-3.9636325135609756

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6528437712034436

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5686698158662302

> <JCHEM_PKA_STRONGEST_BASIC>
9.039695718828272

> <JCHEM_POLAR_SURFACE_AREA>
136.29

> <JCHEM_REFRACTIVITY>
63.81840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
portulacaxanthin III

> <JCHEM_VEBER_RULE>
0

$$$$