Mrv0541 02231219262D          

 25 25  0  0  1  0            999 V2000
   16.7229  -11.3968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3105  -10.6823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5479  -11.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7229   -9.9679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9605  -10.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5479   -9.9679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3105  -12.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4855  -10.6823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3105   -9.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605   -9.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7855  -10.6823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1979  -11.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0229  -11.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4355  -10.6823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.2605  -10.6823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6729   -9.9679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.4979   -9.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4355  -12.1112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0229   -9.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6729  -11.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2605   -9.2533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6729   -8.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2605   -7.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4979   -8.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9105  -10.6823    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
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  1  0  0  0
  2  8  1  1  0  0  0
  4  9  1  1  0  0  0
  6 10  1  6  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
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 17 16  1  0  0  0  0
 18 13  1  6  0  0  0
 14 19  1  1  0  0  0
 15 20  1  1  0  0  0
 16 21  1  1  0  0  0
 23 22  2  0  0  0  0
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 25 17  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM035376

> <DATABASE_NAME>
chemdb

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

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

> <INCHI_KEY>
YBWAUUBLHOFOPK-SOHGFDPZSA-N

> <FORMULA>
C14H25NO10

> <MOLECULAR_WEIGHT>
367.349

> <EXACT_MASS>
367.147846025

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
34.993932527370866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.01

> <JCHEM_LOGP>
-4.580321435666667

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.190371883416958

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.422072460879455

> <JCHEM_PKA_STRONGEST_BASIC>
-3.521618047550593

> <JCHEM_POLAR_SURFACE_AREA>
186.01

> <JCHEM_REFRACTIVITY>
79.31649999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-Acetyl-6-O-L-fucosyl-D-glucosamine

> <CAS>
109582-58-3

$$$$