Mrv2104 06072104223D          

 24 24  0  0  0  0            999 V2000
    2.5189   -1.4152    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242   -2.7683    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212    0.2893   -1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402   -1.0287   -0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791    2.4001   -0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020    0.3867    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653    1.0875   -0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2662   -1.4855   -1.1421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2631    3.2140   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4655    1.2796    0.5498 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5754   -2.6694    2.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315   -2.4623   -1.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675    4.6868   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7226    1.0968    2.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085   -1.8660   -1.4486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2505    2.6527    0.3525 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660   -3.6849    3.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -1.4690    3.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836   -3.4244   -2.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5841   -2.3034   -1.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399    5.2143   -0.9265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1169    5.3650    0.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375   -0.0894    2.3896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7228    2.1384    2.9213 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  8  1  1  1  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  2  0  0  0  0
 10 14  1  1  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  2  0  0  0  0
 14 23  2  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000433

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C14H16N2O8/c17-11(18)2-1-8(12(19)20)15-4-3-7-5-9(13(21)22)16-10(6-7)14(23)24/h3-5,8,10,15H,1-2,6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/b4-3+/t8-,10-/s2

> <INCHI_KEY>
HWOAHVAPMFFSAN-DXABRBBMNA-N

> <FORMULA>
C14H16N2O8

> <MOLECULAR_WEIGHT>
340.288

> <EXACT_MASS>
340.090665483

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.073515227345973

> <JCHEM_AVERAGE_POLARIZABILITY>
32.07456454581197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-[(1E)-2-{[(1S)-1,3-dicarboxypropyl]amino}ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
-2.7900409407872266

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.156493642877039

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0768222473831235

> <JCHEM_PKA_STRONGEST_BASIC>
9.08304137253509

> <JCHEM_POLAR_SURFACE_AREA>
173.58999999999997

> <JCHEM_REFRACTIVITY>
78.0688

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-[(1E)-2-{[(1S)-1,3-dicarboxypropyl]amino}ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$