Mrv1909 12221902122D          

 27 28  0  0  0  0            999 V2000
   -0.7144   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7144    1.4437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7144   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7144   -1.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.4437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -2.2687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7144   -2.6813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4290    1.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -2.2687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7144   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715    2.5245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  1  0  0  0
 17  1  1  6  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
 14  4  1  6  0  0  0
 18  5  1  1  0  0  0
 19  6  1  6  0  0  0
 20  7  1  6  0  0  0
 21  8  1  1  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  2  0  0  0  0
 15 12  1  1  0  0  0
 12 25  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 21  1  0  0  0  0
 16 23  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 24  1  6  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03618

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]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)C(C)=O

> <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-RCBHQUQDSA-N

> <FORMULA>
C14H25NO11

> <MOLECULAR_WEIGHT>
383.3484

> <EXACT_MASS>
383.142760647

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.029168566187324663

> <JCHEM_AVERAGE_POLARIZABILITY>
35.80182846493041

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,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_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.231138627153626

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.501288100055472

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083565282729

> <JCHEM_POLAR_SURFACE_AREA>
198.39999999999998

> <JCHEM_REFRACTIVITY>
79.438

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03618

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02354

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(acetylamino)-2-deoxy-4-O-beta-D-galactopyranosyl-alpha-D-glucopyranose

$$$$