Mrv0541 02241201532D          

 25 24  0  0  1  0            999 V2000
   16.0293  -15.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6169  -14.4181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0293  -13.7036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6169  -12.9891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7919  -12.9891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3795  -13.7036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7919  -14.4181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5546  -13.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1421  -14.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3172  -14.4181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9047  -15.1327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3172  -15.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1421  -15.8466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5546  -15.1327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3795  -15.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5546  -16.5611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9047  -16.5611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0798  -15.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9047  -13.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3795  -12.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0293  -12.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8542  -13.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8542  -15.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2537  -13.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4275  -13.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  1  0  0  0
  4  5  1  0  0  0  0
  4 21  1  1  0  0  0
  5  6  1  0  0  0  0
  5 20  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  1  0  0  0
 11 12  1  0  0  0  0
 11 18  1  6  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  6  0  0  0
 14 15  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0011739

> <DATABASE_NAME>
bmdb

> <SMILES>
O.O.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/C12H22O11.2H2O/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;2*1H2/t2-,3+,4+,5?,6-,7+,8-,9-,10-,11?,12-;;/m1../s1

> <INCHI_KEY>
HGCURVXTXVAIIR-XIENVMDPSA-N

> <FORMULA>
C12H26O13

> <MOLECULAR_WEIGHT>
378.327

> <EXACT_MASS>
378.137340918

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
30.996740433346616

> <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 dihydrate

> <JCHEM_LOGP>
-5.552845297666666

> <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>
68.18829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
galactinol dihydrate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011739

> <GENERIC_NAME>
Galactinol dihydrate

$$$$