Mrv2104 06072104223D          

 22 22  0  0  0  0            999 V2000
   -4.7588   -0.3922    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694    0.7380    1.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1469   -0.2386    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -0.6339    1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4585    0.7201   -1.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007    0.4389    1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3611   -0.1079    0.6248 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0699    0.2946   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526    1.4117   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3793    0.8628    0.6796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6338   -1.3861    0.9566 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9676    1.8506   -2.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2792   -0.2609    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326   -2.3034   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5639   -1.1373    1.8312 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3663    1.7376   -0.5004 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.5630   -3.9139 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1224    2.5789   -3.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621   -0.3363   -0.7157 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4776   -1.2428    1.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129   -2.4174   -1.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926   -3.0702   -0.2810 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4 15  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  6  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  6  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000450

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C14H18N2O6/c1-7(2)11(14(21)22)15-4-3-8-5-9(12(17)18)16-10(6-8)13(19)20/h3-5,7,10-11,16H,6H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b8-3-,15-4-/t10-,11-/s2

> <INCHI_KEY>
OFCWWHRZBKKYLH-XDRWSVCJNA-N

> <FORMULA>
C14H18N2O6

> <MOLECULAR_WEIGHT>
310.306

> <EXACT_MASS>
310.116486308

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0276139982941452

> <JCHEM_AVERAGE_POLARIZABILITY>
30.670384491725642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
-2.5277495610263863

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.568191192573597

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7716651058866018

> <JCHEM_PKA_STRONGEST_BASIC>
8.695291790775975

> <JCHEM_POLAR_SURFACE_AREA>
136.29

> <JCHEM_REFRACTIVITY>
77.3079

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$