Mrv1652303082006142D          

 13 13  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8251    0.0000 C   0  0  2  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
    0.7146   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  6  0  0  0
  8  3  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  6  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB004261

> <DATABASE_NAME>
M2MDB

> <SMILES>
O[C@H]1C[C@H](N=C(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)/t3-,4-/m0/s1

> <INCHI_KEY>
DVTPRYHENFBCII-IMJSIDKUSA-N

> <FORMULA>
C7H9NO5

> <MOLECULAR_WEIGHT>
187.151

> <EXACT_MASS>
187.048072394

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.672163883628976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-0.6398823156666666

> <ALOGPS_LOGS>
-1.15

> <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>
107.19

> <JCHEM_REFRACTIVITY>
39.7416

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23778

> <GENERIC_NAME>
(2S,4S)-4-Hydroxy-2,3,4,5-tetrahydrodipicolinate

$$$$