Mrv0541 05041407242D          

 18 18  0  0  1  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    1.6002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    0.1930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  6  0  0  0
  7 11  1  6  0  0  0
 12  3  1  0  0  0  0
 12  7  1  0  0  0  0
 13  1  1  0  0  0  0
  6 13  1  6  0  0  0
  3 14  1  6  0  0  0
  4 15  1  6  0  0  0
  5 16  1  1  0  0  0
  6 17  1  1  0  0  0
  7 18  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02730

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)O[C@]([H])(CO)[C@@]([H])(SC)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O5S/c1-13-6-3(2-8)12-7(11)5(10)4(6)9/h3-11H,2H2,1H3/t3-,4-,5-,6-,7+/m1/s1

> <INCHI_KEY>
UYUQSQYXZFSOEM-GKHCUFPYSA-N

> <FORMULA>
C7H14O5S

> <MOLECULAR_WEIGHT>
210.248

> <EXACT_MASS>
210.056194248

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.884457580264864e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
20.1104258847869

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-(methylsulfanyl)oxane-2,3,4-triol

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
-1.590243039333333

> <ALOGPS_LOGS>
0.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.111751152931795

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.319260050665672

> <JCHEM_PKA_STRONGEST_BASIC>
-2.960559167606845

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
46.7844

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02730

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02093

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Methylthio-Alpha-D-Mannose

$$$$