Mrv1652310011600522D          

 34 34  0  0  1  0            999 V2000
    2.1773    1.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835    7.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    4.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473    2.5107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    6.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734    5.3171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2870    5.0052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2575    2.6666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0632    5.4730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5231    4.8493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5275    3.4461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9874    4.0698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1773    3.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4135    5.9407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535    4.3816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333    6.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570    5.7848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976    2.0429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932    6.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932    4.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377    3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575    4.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    3.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    1.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333    4.6934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169    4.2257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676    2.8225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531    5.6289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005    5.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174    3.2902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976    4.2257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473    4.6934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  6  2  1  4  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  2  0  0  0  0
  7 15  1  1  0  0  0
 16  3  2  0  0  0  0
 17  6  1  0  0  0  0
  8 18  1  6  0  0  0
  9 19  1  6  0  0  0
 10 20  1  1  0  0  0
 11 21  1  6  0  0  0
 12 22  1  1  0  0  0
 13 23  1  1  0  0  0
 24  4  1  0  0  0  0
 24 14  1  0  0  0  0
 25  5  1  0  0  0  0
 25 14  1  0  0  0  0
  5 26  1  1  0  0  0
  7 27  1  1  0  0  0
  8 28  1  6  0  0  0
  9 29  1  1  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 12 32  1  1  0  0  0
 13 33  1  6  0  0  0
 34 14  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002220

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](O)(COC1([H])O[C@@]([H])(C)[C@@]([H])(O)[C@@]([H])(O)[C@]1([H])O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(C=O)N=C(C)O

> <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-RQKHFBPKSA-N

> <FORMULA>
C14H25NO10

> <MOLECULAR_WEIGHT>
367.351

> <EXACT_MASS>
367.147846009

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.25396295192716

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
-3.760717308666667

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.118741480976018

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.571492171490464

> <JCHEM_PKA_STRONGEST_BASIC>
-3.524496389949628

> <JCHEM_POLAR_SURFACE_AREA>
189.49999999999997

> <JCHEM_REFRACTIVITY>
79.83820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.93e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002220

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

> <SYNONYMS>
2-(acetylamino)-2-deoxy-6-O-(6-deoxy-L-galactopyranosyl)-D-Glucose 

$$$$