Mrv1652309272007452D          

 12 11  0  0  0  0            999 V2000
 9991.0969 9991.6652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9991.8108 9991.2533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9992.5263 9991.6652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9993.2417 9991.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.9551 9991.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.5263 9992.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.8108 9990.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.3822 9991.2533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9989.6675 9991.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.9529 9991.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.3822 9990.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.0969 9992.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  1  0  0  0
  2  3  1  0  0  0  0
  2  7  1  1  0  0  0
  3  4  1  0  0  0  0
  3  6  1  6  0  0  0
  4  5  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  6  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000185

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1

> <INCHI_KEY>
FBPFZTCFMRRESA-KVTDHHQDSA-N

> <FORMULA>
C6H14O6

> <MOLECULAR_WEIGHT>
182.1718

> <EXACT_MASS>
182.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.040202393955006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol

> <ALOGPS_LOGP>
-2.68

> <JCHEM_LOGP>
-3.7300188486666666

> <ALOGPS_LOGS>
0.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.37874915684328

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.585200956788803

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974211614825128

> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001

> <JCHEM_REFRACTIVITY>
38.40359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mannitol

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB00765

> <GENERIC_NAME>
Mannitol

$$$$