Mrv2104 06072104223D          

 22 23  0  0  0  0            999 V2000
    3.0516    2.2775    2.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104    0.8766    2.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2926   -0.5150   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834    2.0749    2.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    0.7158    0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704   -1.9766   -1.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222    0.3589   -1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176   -0.7122   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   -2.1900   -2.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989   -0.0989   -1.8625 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4431   -0.0320    1.8467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7443   -3.4435   -3.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4265    1.0746   -2.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259   -0.9373    2.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602   -1.1230   -2.8164 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    0.8784    1.5616 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9355   -4.3506   -2.9983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957   -3.5922   -4.2547 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.5185    1.0685   -3.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8471    2.2342   -1.9380 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8906   -1.8133    3.4058 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8942   -0.7729    3.5942 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  3  0  0  0
  4 16  1  0  0  0  0
  5 16  2  3  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 14  1  1  0  0  0
 11 16  1  0  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  CHG  2  16   1  18  -1
M  END
> <DATABASE_ID>
PHUB000447

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)[C@@H]1CCC[N+]1=CC=C1C[C@H](NC(=C1)C([O-])=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C14H16N2O6/c17-12(18)9-6-8(7-10(15-9)13(19)20)3-5-16-4-1-2-11(16)14(21)22/h3,5-6,10-11H,1-2,4,7H2,(H3,17,18,19,20,21,22)/t10-,11-/s2

> <INCHI_KEY>
RJIIQBYZGJSODH-DUJBIPCPNA-N

> <FORMULA>
C14H16N2O6

> <MOLECULAR_WEIGHT>
308.29

> <EXACT_MASS>
308.100836243

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999888666797339

> <JCHEM_AVERAGE_POLARIZABILITY>
29.734630622009963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-carboxy-1-{2-[(2S)-2-carboxy-6-carboxylato-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-1lambda5-pyrrolidin-1-ylium

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
-4.063257526295873

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.025372079581422

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0557610656876015

> <JCHEM_PKA_STRONGEST_BASIC>
1.2676219574005207

> <JCHEM_POLAR_SURFACE_AREA>
129.77

> <JCHEM_REFRACTIVITY>
98.0534

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-carboxy-1-{2-[(2S)-2-carboxy-6-carboxylato-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-1lambda5-pyrrolidin-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$