Mrv0541 02231220482D          

 25 25  0  0  1  0            999 V2000
   17.2303   -7.7969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5158   -6.5594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0868   -7.3844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0868   -9.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5158   -9.8594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9447   -7.3844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0394   -5.6408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1000   -6.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6053   -5.8602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3838   -3.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4783   -4.7395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8012   -7.7969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8012   -8.6219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5158   -7.3844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5158   -9.0344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2303   -8.6219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2303   -6.1469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9447   -6.5594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9480   -5.3716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9447   -9.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7572   -6.4161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2874   -7.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1356   -5.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1962   -3.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7265   -3.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
 14  2  1  6  0  0  0
 17  2  1  6  0  0  0
 12  3  1  6  0  0  0
 13  4  1  1  0  0  0
 15  5  1  1  0  0  0
 18  6  1  1  0  0  0
 21  7  1  6  0  0  0
  8 22  1  0  0  0  0
  9 23  2  0  0  0  0
 10 24  2  0  0  0  0
 19 11  1  6  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006700

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H25NO10/c1-5-9(20)11(22)12(23)14(24-5)25-13(10(21)8(19)4-17)7(3-16)15-6(2)18/h3,5,7-14,17,19-23H,4H2,1-2H3,(H,15,18)/t5-,7-,8+,9+,10+,11+,12-,13+,14-/m0/s1

> <INCHI_KEY>
YDWJUIXDZSJZHH-MYCHVAHWSA-N

> <FORMULA>
C14H25NO10

> <MOLECULAR_WEIGHT>
367.349

> <EXACT_MASS>
367.147846025

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
34.5530336085968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4R,5R)-4,5,6-trihydroxy-1-oxo-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-2-yl]acetamide

> <ALOGPS_LOGP>
-2.07

> <JCHEM_LOGP>
-4.580321435666667

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.233878335157096

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.419960500313563

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742017949320267

> <JCHEM_POLAR_SURFACE_AREA>
186.01

> <JCHEM_REFRACTIVITY>
79.3165

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4R,5R)-4,5,6-trihydroxy-1-oxo-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-2-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006700

> <GENERIC_NAME>
3-O-fucopyranosyl-2-acetamido-2-deoxyglucopyranose

> <SYNONYMS>
2-(acetylamino)-2-deoxy-3-O-(6-deoxy-alpha-L-galactopyranosyl)- D-Glucose; 2-Acetamido-2-deoxy-3-O-alpha-L-fucopyranosyl-D-glucose; 2-Acetamido-2-deoxy-3-O-alpha-L-fucopyranosyl-delta-glucose

$$$$