Mrv0541 05041413022D          

 18 18  0  0  1  0            999 V2000
    1.4289   -1.6500    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
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  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   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    2.8579    0.8250    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
    1.2448    1.8695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    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
  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
  4  8  1  1  0  0  0
  5  9  1  1  0  0  0
  6 10  1  6  0  0  0
 11  1  1  0  0  0  0
  7 11  1  1  0  0  0
 12  3  1  0  0  0  0
 12  7  1  0  0  0  0
 13  2  2  0  0  0  0
  3 14  1  6  0  0  0
  4 15  1  6  0  0  0
  5 16  1  6  0  0  0
  6 17  1  1  0  0  0
  7 18  1  6  0  0  0
M  END
> <DATABASE_ID>
DB04508

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(O)[C@@]([H])(O)[C@]([H])(OC)O[C@]([H])(C=S)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O5S/c1-11-7-6(10)5(9)4(8)3(2-13)12-7/h2-10H,1H3/t3-,4+,5+,6-,7-/m1/s1

> <INCHI_KEY>
RAZJTJNGLFDKPL-VOQCIKJUSA-N

> <FORMULA>
C7H12O5S

> <MOLECULAR_WEIGHT>
208.232

> <EXACT_MASS>
208.040544184

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.087722152974142e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
19.307719648359868

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carbothialdehyde

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-0.797002843333333

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.203555034421866

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.208549836298127

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6557706223295123

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
47.6694

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04508

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03243

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methyl(6s)-1-Thio-L-Manno-Hexodialdo-6,2-Pyranoside

$$$$