Mrv0541 02231220442D          

 26 26  0  0  1  0            999 V2000
   15.7733   -5.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2021   -5.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2021   -7.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7733   -8.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3443   -7.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9167   -3.8541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7733   -5.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3443   -5.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7733   -3.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9167   -6.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0601   -5.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3456   -4.6792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4877   -7.1542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7733   -7.5667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4877   -6.3292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0588   -7.1542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0588   -6.3292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2021   -5.0917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9167   -4.6792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4877   -4.6792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3443   -5.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6311   -5.0917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4877   -3.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6311   -5.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0601   -5.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7746   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
 15  2  1  1  0  0  0
 18  2  1  6  0  0  0
 13  3  1  6  0  0  0
 14  4  1  1  0  0  0
 16  5  1  1  0  0  0
 19  6  1  6  0  0  0
 20  7  1  6  0  0  0
  8 21  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  2  0  0  0  0
 11 25  2  0  0  0  0
 22 12  1  1  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006583

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H25NO11/c1-5(19)15-6(2-16)9(21)13(7(20)3-17)26-14-12(24)11(23)10(22)8(4-18)25-14/h2,6-14,17-18,20-24H,3-4H2,1H3,(H,15,19)/t6-,7+,8+,9+,10-,11-,12+,13+,14-/m0/s1

> <INCHI_KEY>
HESSGHHCXGBPAJ-ZBELOFFLSA-N

> <FORMULA>
C14H25NO11

> <MOLECULAR_WEIGHT>
383.3484

> <EXACT_MASS>
383.142760647

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
35.61983284675774

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.70

> <JCHEM_LOGP>
-5.627231402333333

> <ALOGPS_LOGS>
-0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201915463235723

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.412550788769092

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835652839085

> <JCHEM_POLAR_SURFACE_AREA>
206.23999999999998

> <JCHEM_REFRACTIVITY>
80.8602

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006583

> <GENERIC_NAME>
Poly-N-acetyllactosamine

> <SYNONYMS>
2-(acetylamino)-2-deoxy-4-O-beta-D-galactopyranosyl-D-Glucose; 2-(Acetylamino)-2-deoxy-4-O-beta-D-galactopyranosyl-D-glucose homopolymer; N-Acetyl-4-O-beta-D-galactopyranosyl-D-glucosamine; N-Acetyl-lactosamine; O-beta-D-Galactopyranosyl-(14)-2-deoxy-2-acetamido-D-glucose; Poly(N-acetyllactosamine)

$$$$