Mrv1652305271900182D
12 11 0 0 1 0 999 V2000
5.9494 -8.8909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6639 -8.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3784 -8.8909 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0928 -8.4784 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8074 -8.8909 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5218 -8.4784 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2363 -8.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9508 -8.4784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5218 -7.6534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8074 -9.7159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0928 -7.6534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3784 -9.7159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
6 9 1 1 0 0 0
5 10 1 1 0 0 0
4 11 1 1 0 0 0
3 12 1 1 0 0 0
M END
> <DATABASE_ID>
FDB028331
> <DATABASE_NAME>
foodb
> <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+/m0/s1
> <INCHI_KEY>
FBPFZTCFMRRESA-UNTFVMJOSA-N
> <FORMULA>
C6H14O6
> <MOLECULAR_WEIGHT>
182.1718
> <EXACT_MASS>
182.07903818
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
26
> <JCHEM_AVERAGE_POLARIZABILITY>
17.143868562582828
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,5S)-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>
38.4036
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.29e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
L-iditol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB028331
> <GENERIC_NAME>
L-Iditol
$$$$