92102
Mrv0541 07231210412D
27 27 0 0 1 0 999 V2000
2.0930 0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9509 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0930 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9509 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2365 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5220 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2365 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8075 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8075 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9509 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0930 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2365 -0.9240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1293 -1.1757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2365 1.1138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8075 -0.9240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8075 0.9240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1259 0.3444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4547 0.9139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3940 -0.5693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 -1.9058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -0.5693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3940 1.9058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6045 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0930 2.1615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5815 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11 1 1 6 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
7 3 1 6 0 0 0
3 21 1 0 0 0 0
4 8 1 0 0 0 0
4 22 1 0 0 0 0
10 5 1 1 0 0 0
5 23 1 0 0 0 0
6 12 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
11 18 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB001774
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H]OC([H])([H])C1([H])O[C@@]([H])(SC([H])([H])[H])[C@]([H])(O[H])C([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C7H14O5S/c1-13-7-6(11)5(10)4(9)3(2-8)12-7/h3-11H,2H2,1H3/t3?,4-,5?,6+,7-/m0/s1
> <INCHI_KEY>
LZFNFLTVAMOOPJ-XMAYFYEJSA-N
> <FORMULA>
C7H14O5S
> <MOLECULAR_WEIGHT>
210.248
> <EXACT_MASS>
210.056194248
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
20.1317942817894
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,5R,6S)-2-(hydroxymethyl)-6-(methylsulfanyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-2.06
> <JCHEM_LOGP>
-1.5784215036666664
> <ALOGPS_LOGS>
0.18
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.364463844680941
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.483308441907244
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9797527828482826
> <JCHEM_POLAR_SURFACE_AREA>
90.15
> <JCHEM_REFRACTIVITY>
46.7948
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.16e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R,5R,6S)-2-(hydroxymethyl)-6-(methylsulfanyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21378
> <GENERIC_NAME>
Thiomethylgalactoside
$$$$