Mrv1533007131514022D          

 15 15  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  4  6  1  1  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  2  0  0  0  0
  3  9  1  1  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  2  0  0  0  0
  3 14  1  6  0  0  0
  4 15  1  6  0  0  0
M  CHG  2  11  -1  12  -1
M  END
> <DATABASE_ID>
FDB030124

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]1(O)CC(=N[C@@]([H])(C1)C([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h3-4,9H,1-2H2,(H,10,11)(H,12,13)/p-2/t3-,4-/m0/s1

> <INCHI_KEY>
DVTPRYHENFBCII-IMJSIDKUSA-L

> <FORMULA>
C7H7NO5

> <MOLECULAR_WEIGHT>
185.136

> <EXACT_MASS>
185.033519489

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.740900233524593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S)-4-hydroxy-2,3,4,5-tetrahydropyridine-2,6-dicarboxylate

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-0.6398823156666666

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.866267430086415

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1319547579253704

> <JCHEM_PKA_STRONGEST_BASIC>
-2.264871455221128

> <JCHEM_POLAR_SURFACE_AREA>
112.85

> <JCHEM_REFRACTIVITY>
61.4158

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S)-4-hydroxy-2,3,4,5-tetrahydropyridine-2,6-dicarboxylate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030124

> <GENERIC_NAME>
(4S)-4-hydroxy-2,3,4,5-tetrahydro-(2S)-dipicolinate

$$$$