Mrv1652307201902242D
11 11 0 0 1 0 999 V2000
-0.8282 1.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1137 0.8586 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5933 1.2841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3152 0.8587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0297 1.2712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3152 0.0337 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0297 -0.3789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6007 -0.3788 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6007 -1.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1137 0.0337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8282 -0.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 1 0 0 0
4 6 1 0 0 0 0
6 7 1 1 0 0 0
6 8 1 0 0 0 0
8 9 1 6 0 0 0
8 10 1 0 0 0 0
2 10 1 0 0 0 0
10 11 1 6 0 0 0
M END
> <DATABASE_ID>
M2MDB001107
> <DATABASE_NAME>
M2MDB
> <SMILES>
C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1
> <INCHI_KEY>
SHZGCJCMOBCMKK-SXUWKVJYSA-N
> <FORMULA>
C6H12O5
> <MOLECULAR_WEIGHT>
164.1565
> <EXACT_MASS>
164.068473494
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
15.210956486871527
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol
> <ALOGPS_LOGP>
-2.39
> <JCHEM_LOGP>
-1.885629251333333
> <ALOGPS_LOGS>
0.70
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.724419195509512
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.30218058050956
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121738272477764
> <JCHEM_POLAR_SURFACE_AREA>
90.15
> <JCHEM_REFRACTIVITY>
34.3797
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.27e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
α-L-fucose
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20264
> <GENERIC_NAME>
alpha-L-Fucose
$$$$