Mrv1909 03072017142D          

 15 15  0  0  0  0            999 V2000
    0.0000    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7144   -0.6186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7144   -0.6186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7144    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.6188    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  4  8  1  1  0  0  0
  3  9  1  1  0  0  0
  2 10  1  1  0  0  0
  5 11  1  6  0  0  0
 10 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01862

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1

> <INCHI_KEY>
BPHPUYQFMNQIOC-NXRLNHOXSA-N

> <FORMULA>
C9H18O5S

> <MOLECULAR_WEIGHT>
238.301

> <EXACT_MASS>
238.087494376

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.200875840686085e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
23.790076308629757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-1.012594453

> <ALOGPS_LOGS>
-0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.36209914952455

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.480838630779955

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9797530145636086

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
56.0606

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lugol's iodine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01862

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01924

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Isopropyl beta-D-thiogalactopyranoside

> <SYNONYMS>
IPTG; isopropyl thiogalactoside; isopropyl β-D-1-thiogalactopyranoside; isopropyl β-D-thiogalactopyranoside; isopropyl β-D-thiogalactoside; isopropyl-β-D-thiogalactopyranoside; isopropyl-β-D-thiogalactoside

$$$$