Mrv1652304062012592D          

 26 27  0  0  1  0            999 V2000
   -3.2809   -0.7802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2809   -1.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9953   -0.3678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7096   -0.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9953    0.4571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5664    0.4571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8521   -0.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2809    0.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664   -0.3678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7096    0.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4240    0.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231    2.5197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375    2.1072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1375    1.2821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4231    0.8694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2914    1.2821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2914    2.1072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4231    0.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059    2.5197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521    0.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059    0.8695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203    1.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350    0.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203    2.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521    2.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5666    2.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  5  8  1  0  0  0  0
  3  1  1  0  0  0  0
  8  6  1  0  0  0  0
  1  9  1  0  0  0  0
  6  9  1  0  0  0  0
  1  2  1  1  0  0  0
  3  4  1  6  0  0  0
  5 10  1  1  0  0  0
  9  7  1  1  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  1  0  0  0
 17 19  1  1  0  0  0
 14 20  1  6  0  0  0
 16 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 13 25  1  1  0  0  0
 25 26  1  0  0  0  0
  6 20  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0006535

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8-,9-,10+,11+,12-,13-,14+/m1/s1

> <INCHI_KEY>
KFEUJDWYNGMDBV-JVHZDDNZSA-N

> <FORMULA>
C14H25NO11

> <MOLECULAR_WEIGHT>
383.35

> <EXACT_MASS>
383.142760629

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.16581188027758

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.80

> <JCHEM_LOGP>
-4.991410057333334

> <ALOGPS_LOGS>
-0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.231138627153623

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.501288100055472

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083565282729

> <JCHEM_POLAR_SURFACE_AREA>
198.39999999999998

> <JCHEM_REFRACTIVITY>
79.43799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006535

> <GENERIC_NAME>
beta-1,4-Mannosyl-N-acetylglucosamine

> <SYNONYMS>
beta-1,4-mannose-N-acetylglucosamine; Not Available

$$$$