Mrv0541 05301214412D          

 17 17  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
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  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
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  3  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
    0.7145    2.0625    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
   -0.7145   -0.4125    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
    1.1468    1.6002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  8  1  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  1  0  0  0
 11  5  1  0  0  0  0
 12  2  1  0  0  0  0
 12  6  1  0  0  0  0
  2 13  1  6  0  0  0
  3 14  1  6  0  0  0
  4 15  1  6  0  0  0
 16  5  1  0  0  0  0
  6 17  1  6  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
M2MDB001229

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@]1([NH3+])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)C1([H])O

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

> <INCHI_KEY>
WCWOEQFAYSXBRK-JMARFVTJSA-O

> <FORMULA>
C6H14NO5

> <MOLECULAR_WEIGHT>
180.1791

> <EXACT_MASS>
180.087197563

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.74777494120324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-aminium

> <ALOGPS_LOGP>
-2.65

> <JCHEM_LOGP>
-3.0394210146666665

> <ALOGPS_LOGS>
0.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.344299061845383

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.457829561022866

> <JCHEM_PKA_STRONGEST_BASIC>
7.392510524441148

> <JCHEM_POLAR_SURFACE_AREA>
117.79000000000002

> <JCHEM_REFRACTIVITY>
48.8737

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.79e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-aminium

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20407

> <GENERIC_NAME>
2-Aminogalactopyranose

$$$$