Structure #1
  Mrv0541 02241207312D          

 21 21  0  0  0  0            999 V2000
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  2  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001362

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC(CCCCNC1OC(CO)C(O)C(O)C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22N2O7/c13-6(12(19)20)3-1-2-4-14-11-10(18)9(17)8(16)7(5-15)21-11/h6-9,11,14-17H,1-5,13H2,(H,19,20)

> <INCHI_KEY>
ZRMPOBPOYIGDMF-UHFFFAOYSA-N

> <FORMULA>
C12H22N2O7

> <MOLECULAR_WEIGHT>
306.3123

> <EXACT_MASS>
306.142701068

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
31.067970452928968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-{[4,5-dihydroxy-6-(hydroxymethyl)-3-oxooxan-2-yl]amino}hexanoic acid

> <ALOGPS_LOGP>
-2.78

> <JCHEM_LOGP>
-4.465366138137584

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.235367226117447

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5822622893525926

> <JCHEM_PKA_STRONGEST_BASIC>
9.270726095092492

> <JCHEM_POLAR_SURFACE_AREA>
162.33999999999997

> <JCHEM_REFRACTIVITY>
69.57289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.73e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-{[4,5-dihydroxy-6-(hydroxymethyl)-3-oxooxan-2-yl]amino}hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20557

> <GENERIC_NAME>
Fructoselysine

$$$$