Mrv0541 02231218552D          

 15 15  0  0  1  0            999 V2000
    0.3447    0.0531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3750   -0.3636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3447    0.8751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1856   -0.7273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909    0.0531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3750   -1.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750    1.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0569    1.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902   -1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909    0.8751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7955   -0.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8864   -1.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6099   -0.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955    1.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243    0.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  1  0  0  0
 14 15  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB005545

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N2O5/c1-3(12)10-5-7(14)6(13)4(2-11)15-8(5)9/h4-8,11,13-14H,2,9H2,1H3,(H,10,12)/t4-,5-,6-,7-,8-/m1/s1

> <INCHI_KEY>
MCGXOCXFFNKASF-FMDGEEDCSA-N

> <FORMULA>
C8H16N2O5

> <MOLECULAR_WEIGHT>
220.223

> <EXACT_MASS>
220.105921632

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.58017742540492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.52

> <JCHEM_LOGP>
-3.327456208333333

> <ALOGPS_LOGS>
0.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.120077518981109

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.50710746367065

> <JCHEM_PKA_STRONGEST_BASIC>
6.961794104818264

> <JCHEM_POLAR_SURFACE_AREA>
125.04

> <JCHEM_REFRACTIVITY>
48.6822

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetyl-β-D-glucosaminylamine

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23874

> <GENERIC_NAME>
2',3'-Cyclic nucleotide

$$$$