Mrv1652309042000312D          

 24 25  0  0  0  0            999 V2000
 9999.994010001.0408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.4220 9998.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1376 9998.1543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.422010001.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.853110001.0408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.8531 9999.3907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.708510001.4532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.567510001.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.136810001.0408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9940 9999.3907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5675 9998.5659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1368 9999.3907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.566110001.0411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.851610000.6286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.8516 9999.8035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.5661 9999.3911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2806 9999.8035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.280610000.6286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.423410001.0411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.708910000.6286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.7089 9999.8035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.4234 9999.3911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.1379 9999.8035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.137910000.6286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  1 20  1  0  0  0  0
 20  7  1  1  0  0  0
 22  2  1  1  0  0  0
 23  6  1  1  0  0  0
 24  5  1  1  0  0  0
 19  4  1  6  0  0  0
 18  1  1  1  0  0  0
 13  8  1  6  0  0  0
 14  9  1  1  0  0  0
 15 12  1  6  0  0  0
 16 11  1  1  0  0  0
 17 10  1  1  0  0  0
M  END
> <DATABASE_ID>
CDB004973

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@]1(O[C@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[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-DXNLKLAMSA-N

> <FORMULA>
C12H22O11

> <MOLECULAR_WEIGHT>
342.2965

> <EXACT_MASS>
342.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.348179942820465

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB004973

> <GENERIC_NAME>
Galactinol

$$$$