Mrv2104 06072104223D          

 21 21  0  0  0  0            999 V2000
   -0.4633    0.0390   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395   -0.9398   -1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978    1.1445    0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524   -0.7395   -0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3393    1.2452   -1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8494    0.1224   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797    0.9567    1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967   -1.3419    0.4237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1613   -0.0766   -0.5521 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1492    1.9302    2.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976   -2.2703   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5454   -0.6774   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112   -0.9787   -1.2522 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2930   -0.2253    1.1327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1663    2.0943   -0.5677 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2774    1.7129    2.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924    3.1031    2.6806 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9410   -2.1250    0.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762   -3.3887   -0.8128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7037   -1.7857   -1.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6064   -0.0511    0.0797 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 13  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
  9  5  1  6  0  0  0
  5 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  6  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  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
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000449

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C12H14N2O7/c15-5-9(12(20)21)13-2-1-6-3-7(10(16)17)14-8(4-6)11(18)19/h1-3,8-9,14-15H,4-5H2,(H,16,17)(H,18,19)(H,20,21)/b6-1-,13-2-/t8-,9-/s2

> <INCHI_KEY>
FPSPMXPRFYBHKR-KXQFJRIFNA-N

> <FORMULA>
C12H14N2O7

> <MOLECULAR_WEIGHT>
298.251

> <EXACT_MASS>
298.080100799

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1979667965609915

> <JCHEM_AVERAGE_POLARIZABILITY>
28.103526645335293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-4.441759682102513

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.5882271780699364

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5129385509061863

> <JCHEM_PKA_STRONGEST_BASIC>
7.763436206816464

> <JCHEM_POLAR_SURFACE_AREA>
156.52

> <JCHEM_REFRACTIVITY>
69.85600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.71e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$