Mrv0541 02231220442D          

 23 23  0  0  1  0            999 V2000
   16.4882   -5.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9170   -5.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9170   -7.5666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4882   -8.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0592   -7.5666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6316   -3.8541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4882   -5.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0592   -5.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4882   -3.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6316   -6.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0605   -4.6792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4882   -7.5666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2026   -7.1541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7737   -7.1541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2026   -6.3291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7737   -6.3291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9170   -5.0917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6316   -4.6792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2026   -4.6792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0592   -5.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3459   -5.0917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2026   -3.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3459   -5.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 15  2  1  1  0  0  0
 17  2  1  6  0  0  0
 13  3  1  6  0  0  0
 12  4  1  1  0  0  0
 14  5  1  1  0  0  0
 18  6  1  6  0  0  0
 19  7  1  6  0  0  0
  8 20  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  2  0  0  0  0
 21 11  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 20  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033444

> <DATABASE_NAME>
chemdb

> <SMILES>
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/C12H23NO10/c13-4(1-14)7(18)11(5(17)2-15)23-12-10(21)9(20)8(19)6(3-16)22-12/h1,4-12,15-21H,2-3,13H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1

> <INCHI_KEY>
LAVNEPYDFKGEOD-JVCRWLNRSA-N

> <FORMULA>
C12H23NO10

> <MOLECULAR_WEIGHT>
341.3117

> <EXACT_MASS>
341.132195961

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
31.56011611120502

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-amino-3,5,6-trihydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal

> <ALOGPS_LOGP>
-2.93

> <JCHEM_LOGP>
-5.446078005333333

> <ALOGPS_LOGS>
0.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.749713654928893

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.119081280636168

> <JCHEM_PKA_STRONGEST_BASIC>
7.157510701662124

> <JCHEM_POLAR_SURFACE_AREA>
203.16

> <JCHEM_REFRACTIVITY>
71.41640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.42e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
polylactosamine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Lactosamine

> <CAS>
13000-25-4

$$$$