Mrv1652303192000263D          

 12 12  0  0  0  0            999 V2000
   -2.3413   -0.3928   -0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064   -0.3477    0.5624 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5690   -0.0284   -0.4674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4597    0.9918    0.5840 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0503    0.8654    0.6119 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6243   -1.1755   -0.7379 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8841   -0.5135   -0.0285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2043    0.6370   -0.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829    1.8219   -0.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434    2.1213    0.5075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252   -2.3301   -0.8377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789   -1.3944    0.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  6  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000145

> <DATABASE_NAME>
CDB

> <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-DVKNGEFBSA-N

> <FORMULA>
C6H13NO5

> <MOLECULAR_WEIGHT>
179.172

> <EXACT_MASS>
179.079372523

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.51942604420074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(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_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>
galactosamine

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000145

> <GENERIC_NAME>
a-D-Galactosamine

$$$$