Mrv1572004221606542D          

 26 28  0  0  1  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  1  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
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -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
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    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
   -1.4289   -0.8250    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  2  0  0  0  0
  7  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 10 16  1  6  0  0  0
 17 12  2  0  0  0  0
 13 18  1  6  0  0  0
 14 19  1  6  0  0  0
 20  8  1  0  0  0  0
 15 20  1  1  0  0  0
 21 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22  6  1  0  0  0  0
 22 15  1  0  0  0  0
 10 23  1  1  0  0  0
 13 24  1  6  0  0  0
 14 25  1  1  0  0  0
 15 26  1  6  0  0  0
M  END
> <DATABASE_ID>
DB06609

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(O)CS[C@@]([H])(OC2=CC3=C(C=C2)C(C)=CC(=O)O3)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O6S/c1-7-4-12(17)21-11-5-8(2-3-9(7)11)20-15-14(19)13(18)10(16)6-22-15/h2-5,10,13-16,18-19H,6H2,1H3/t10-,13+,14-,15-/m1/s1

> <INCHI_KEY>
JRHNIQQUVJOPQC-AQNFWKISSA-N

> <FORMULA>
C15H16O6S

> <MOLECULAR_WEIGHT>
324.35

> <EXACT_MASS>
324.066759409

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
32.057717120780055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-7-{[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy}-2H-chromen-2-one

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
0.5927615336666674

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.782735128325484

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.59873791280512

> <JCHEM_PKA_STRONGEST_BASIC>
-3.337725748351012

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
80.3168

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
odiparcil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06609

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Odiparcil

> <SYNONYMS>
Odiparcil

$$$$