Mrv0541 07191209412D          
 
 17 17  0  0  1  0            999 V2000
   14.2012  -11.9730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2012  -12.7980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9161  -11.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4862  -11.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9161  -13.1830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4862  -13.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6311  -11.9730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6311  -12.7980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9161  -14.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3461  -11.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3461  -13.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7712  -11.9730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2059  -11.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4909  -11.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7760  -11.5331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0610  -11.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7760  -12.3580    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  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  7 10  1  1  0  0  0
  8 11  1  6  0  0  0
  7  8  1  0  0  0  0
  4 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 16 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042000

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O8/c10-1-4(12)3-16-9-8(15)7(14)6(13)5(2-11)17-9/h4-15H,1-3H2/t4-,5-,6+,7+,8-,9-/m1/s1

> <INCHI_KEY>
NHJUPBDCSOGIKX-NTXXKDEISA-N

> <FORMULA>
C9H18O8

> <MOLECULAR_WEIGHT>
254.2344

> <EXACT_MASS>
254.100167552

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
24.307746715416275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-2-[(2R)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.80

> <JCHEM_LOGP>
-3.6098496683333328

> <ALOGPS_LOGS>
0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.08057270985643

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.194840023983808

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9682677554533683

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
52.929399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.60e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-β-D-galactosyl-sn-glycerol

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-β-D-galactosyl-sn-glycerol

$$$$