Mrv0541 02231220302D          

 23 24  0  0  1  0            999 V2000
   16.7908   -5.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2196   -5.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3618   -6.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2196   -6.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3618   -8.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2196   -8.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7908   -8.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7908   -4.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2196   -3.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6486   -4.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6486   -6.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7908   -6.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0763   -6.8888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5053   -6.8888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0763   -7.7138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5053   -7.7138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7908   -8.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5053   -5.2388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5053   -4.4139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2196   -4.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9342   -4.4139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9342   -5.2388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6486   -5.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
 18  1  1  6  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
 13  3  1  1  0  0  0
 14  4  1  6  0  0  0
 15  5  1  1  0  0  0
 16  6  1  1  0  0  0
  7 17  1  0  0  0  0
 19  8  1  6  0  0  0
 20  9  1  1  0  0  0
 21 10  1  1  0  0  0
 11 23  1  0  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
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0005826

> <DATABASE_NAME>
bmdb

> <SMILES>
OC[C@H]1O[C@H](OC2[C@H](O)[C@@H](O)C(O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5?,6-,7+,8-,9-,10-,11?,12-/m1/s1

> <INCHI_KEY>
VCWMRQDBPZKXKG-SPBUTQSFSA-N

> <FORMULA>
C12H22O11

> <MOLECULAR_WEIGHT>
342.2965

> <EXACT_MASS>
342.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
31.11997085730291

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.45

> <JCHEM_LOGP>
-5.552845297666666

> <ALOGPS_LOGS>
0.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.477290004677378

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.977980182144128

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6457742773358683

> <JCHEM_POLAR_SURFACE_AREA>
200.52999999999997

> <JCHEM_REFRACTIVITY>
68.1883

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.90e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
galactinol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005826

> <GENERIC_NAME>
Galactinol

> <SYNONYMS>
1-alpha-D-Galactosyl-myo-inositol; 1-alpha-delta-Galactosyl-myo-inositol; 1-O-alpha-D-Galactosyl-D-myo-inositol; 1-O-alpha-delta-Galactosyl-delta-myo-inositol

$$$$