Mrv1652305271900222D          

 26 27  0  0  1  0            999 V2000
    0.5213    0.5892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5213    1.4202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2313    0.1700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1359    0.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313    1.8281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1888    1.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528    0.5892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2313   -0.6535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460   -0.1359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9528    1.4202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9027    1.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    0.1776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5637    0.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460   -0.9670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6628    1.8318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -0.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775   -0.1359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5637   -1.3862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1322   -1.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804   -1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565   -1.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775   -0.9670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9877    0.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -2.2095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914   -1.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978   -0.1359    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
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  9  4  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  6  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  1  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  1  0  0  0
 18 24  1  1  0  0  0
 22 25  1  1  0  0  0
 23 26  1  0  0  0  0
  7 10  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001542

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(=O)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

> <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-LODBTCKLSA-N

> <FORMULA>
C14H25NO11

> <MOLECULAR_WEIGHT>
383.3484

> <EXACT_MASS>
383.142760647

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.65701397378713

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,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_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.231138627153623

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.501288100055472

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083565282729

> <JCHEM_POLAR_SURFACE_AREA>
198.39999999999998

> <JCHEM_REFRACTIVITY>
79.43799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetyllactosamine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001542

> <GENERIC_NAME>
N-Acetyllactosamine

> <SYNONYMS>
beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosamine; beta-D-galactosyl-1,4-N-acetyl-D-glucosamine; beta-delta-galactosyl-1,4-N-acetyl-beta-delta-glucosamine; beta-delta-galactosyl-1,4-N-acetyl-delta-glucosamine; D-galactopyranosyl; delta-galactopyranosyl; N-acetyl-Lactosamine; N-Acetyllactosamine

$$$$