Structure #1
  Mrv0541 02241207312D          

 25 25  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
   -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
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    0.5230    0.0000 O   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    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 P   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 23  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 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 20 25  1  0  0  0  0
 21 25  1  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001363

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H23N2O10P/c13-6(12(18)19)3-1-2-4-14-11-10(17)9(16)8(15)7(24-11)5-23-25(20,21)22/h6-9,11,14-16H,1-5,13H2,(H,18,19)(H2,20,21,22)

> <INCHI_KEY>
BZFCRRVQZCIOBA-UHFFFAOYSA-N

> <FORMULA>
C12H23N2O10P

> <MOLECULAR_WEIGHT>
386.2922

> <EXACT_MASS>
386.109031478

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
35.79874638193705

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-({4,5-dihydroxy-3-oxo-6-[(phosphonooxy)methyl]oxan-2-yl}amino)hexanoic acid

> <ALOGPS_LOGP>
-2.10

> <JCHEM_LOGP>
-8.234657080621718

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.7400135780215589

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0659791731653288

> <JCHEM_PKA_STRONGEST_BASIC>
9.317990399577262

> <JCHEM_POLAR_SURFACE_AREA>
208.86999999999995

> <JCHEM_REFRACTIVITY>
80.44579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-({4,5-dihydroxy-3-oxo-6-[(phosphonooxy)methyl]oxan-2-yl}amino)hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20558

> <GENERIC_NAME>
Fructoselysine-6-phosphate

$$$$