Mrv2104 06072104302D          

 28 29  0  0  0  0            999 V2000
   -0.9375   -0.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6520   -1.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6520   -2.1759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9375   -2.5883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230   -2.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230   -1.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914   -2.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4913   -3.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059   -2.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3664   -2.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0809   -2.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3663   -3.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375   -0.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519    0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519    1.1241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375    1.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375    2.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519    2.7741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230    2.7741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230    1.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914    1.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058    1.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204    1.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204    2.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    2.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914    2.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349    2.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6348    1.1241    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  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
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 22  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001472

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)C(CC1=CC(O)=C(O)C=C1)\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C18H18N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,20-22H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/b10-3-,19-4-/t11?,13-/s2

> <INCHI_KEY>
YSNPSKZBOQYUHH-ABTDUNFXNA-N

> <FORMULA>
C18H18N2O8

> <MOLECULAR_WEIGHT>
390.348

> <EXACT_MASS>
390.106315548

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0818361667011063

> <JCHEM_AVERAGE_POLARIZABILITY>
37.82065877572296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4E)-4-[(2Z)-2-{[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
-2.334328687173841

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6951413328080656

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4885372640174597

> <JCHEM_PKA_STRONGEST_BASIC>
8.224506218994717

> <JCHEM_POLAR_SURFACE_AREA>
176.74999999999997

> <JCHEM_REFRACTIVITY>
96.8931

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$