Mrv1652305221920292D          

 12 12  0  0  0  0            999 V2000
    2.1434    1.2375    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
    1.4289    0.8250    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    1.2375    0.0000 C   0  0  0  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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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   -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
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015634

> <DATABASE_NAME>
foodb

> <SMILES>
CC1OC(CO)C(O)C(O)C1N

> <INCHI_IDENTIFIER>
InChI=1S/C7H15NO4/c1-3-5(8)7(11)6(10)4(2-9)12-3/h3-7,9-11H,2,8H2,1H3

> <INCHI_KEY>
XJSPDRFMLGJORM-UHFFFAOYSA-N

> <FORMULA>
C7H15NO4

> <MOLECULAR_WEIGHT>
177.1983

> <EXACT_MASS>
177.100107973

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
17.970993772868056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-2-(hydroxymethyl)-6-methyloxane-3,4-diol

> <ALOGPS_LOGP>
-2.03

> <JCHEM_LOGP>
-2.258622048333333

> <ALOGPS_LOGS>
0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.24316187655614

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.933787451805859

> <JCHEM_PKA_STRONGEST_BASIC>
8.867678889247175

> <JCHEM_POLAR_SURFACE_AREA>
95.94000000000001

> <JCHEM_REFRACTIVITY>
40.9698

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.97e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino-2-(hydroxymethyl)-6-methyloxane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015634

> <GENERIC_NAME>
Chitosan

$$$$