
  Mrv0541 04141315482D          

 15 15  0  0  0  0            999 V2000
   11.5795   -7.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8650   -7.8964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8650   -8.7214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5795   -9.1339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2939   -8.7214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2939   -7.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0084   -7.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0084   -9.1339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1505   -9.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5795   -9.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1505   -7.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1505   -6.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0084   -9.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2939  -10.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7229  -10.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  6  0  0  0
  3  9  1  6  0  0  0
  4 10  1  1  0  0  0
  2 11  1  1  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001956

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1

> <INCHI_KEY>
OVRNDRQMDRJTHS-RTRLPJTCSA-N

> <FORMULA>
C8H15NO6

> <MOLECULAR_WEIGHT>
221.2078

> <EXACT_MASS>
221.089937217

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
20.558453591969588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <ALOGPS_LOGP>
-2.60

> <JCHEM_LOGP>
-3.220574411666667

> <ALOGPS_LOGS>
0.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.811681816701025

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.604129514800583

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7815744979932174

> <JCHEM_POLAR_SURFACE_AREA>
119.25

> <JCHEM_REFRACTIVITY>
47.024699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
GlcNAc

> <JCHEM_VEBER_RULE>
0

$$$$
