Mrv1909 02132017492D          

 12 12  0  0  0  0            999 V2000
    0.3573   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3573   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0716   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0718    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7860    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0716    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  5  9  1  0  0  0  0
  3  1  1  0  0  0  0
  9  6  1  0  0  0  0
  1 10  1  0  0  0  0
  6 10  1  0  0  0  0
  1  2  1  1  0  0  0
  3  4  1  1  0  0  0
  5 11  1  1  0  0  0
  6  7  1  1  0  0  0
 10  8  1  6  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02678

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6-/m1/s1

> <INCHI_KEY>
MSWZFWKMSRAUBD-VFUOTHLCSA-N

> <FORMULA>
C6H13NO5

> <MOLECULAR_WEIGHT>
179.1711

> <EXACT_MASS>
179.079372531

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9443371885114902

> <JCHEM_AVERAGE_POLARIZABILITY>
16.884953651618652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol

> <ALOGPS_LOGP>
-2.73

> <JCHEM_LOGP>
-3.0394210146666665

> <ALOGPS_LOGS>
0.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.974072372694078

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.726975176724002

> <JCHEM_PKA_STRONGEST_BASIC>
8.229727434444008

> <JCHEM_POLAR_SURFACE_AREA>
116.17000000000002

> <JCHEM_REFRACTIVITY>
37.5809

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-3-phenyllactic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02678

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00074

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
beta-D-Galactosamine

> <SYNONYMS>
2-amino-2-deoxy-beta-D-galactopyranose; 2-amino-2-deoxy-β-D-galactopyranose; 2-deoxy-2-aminogalactose; β-D-galactosamine; β-galactosylamine

$$$$