Mrv1652304202019352D          

 22 22  0  0  1  0            999 V2000
   16.4470   -7.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8759   -7.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4470   -9.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8759   -8.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0180   -8.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3049   -6.3153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8759   -4.6653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0194   -5.0778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0194   -3.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4470   -6.3153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4470   -8.7905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1615   -8.3780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7325   -8.3780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1615   -7.5530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7325   -7.5530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8759   -6.3153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5905   -5.9028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0180   -7.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5905   -5.0778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3049   -4.6653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1615   -5.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3049   -3.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
 14  2  1  1  0  0  0
 16  2  1  1  0  0  0
 11  3  1  6  0  0  0
 12  4  1  1  0  0  0
 13  5  1  6  0  0  0
 17  6  1  6  0  0  0
 19  7  1  1  0  0  0
 20  8  1  1  0  0  0
  9 22  1  0  0  0  0
 10 21  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 18  1  6  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032213

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O10/c1-4-7(16)10(19)11(20)12(21-4)22-6(3-14)9(18)8(17)5(15)2-13/h3-13,15-20H,2H2,1H3/t4-,5+,6-,7+,8-,9+,10+,11-,12-/m0/s1

> <INCHI_KEY>
BQEBASLZIGFWEU-YYXBYDBJSA-N

> <FORMULA>
C12H22O10

> <MOLECULAR_WEIGHT>
326.2971

> <EXACT_MASS>
326.121296924

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
30.411259663599715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.20

> <JCHEM_LOGP>
-4.292286241999999

> <ALOGPS_LOGS>
-0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.659330187331943

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.07438537280341

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742199744117768

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
68.2152

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
blood group H disaccharide

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-O-a-L-Fucopyranosyl-D-galactose

> <CAS>
24656-24-4

$$$$