Mrv1652306231722382D          

 16 15  0  0  0  0            999 V2000
    4.6184    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    5.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    5.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.9039    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13267

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CSC(SCC(O)=O)SCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O6S3/c8-4(9)1-14-7(15-2-5(10)11)16-3-6(12)13/h7H,1-3H2,(H,8,9)(H,10,11)(H,12,13)

> <INCHI_KEY>
ZBNBQISDCFIEQC-UHFFFAOYSA-N

> <FORMULA>
C7H10O6S3

> <MOLECULAR_WEIGHT>
286.33

> <EXACT_MASS>
285.963951564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
26.454132560161533

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({bis[(carboxymethyl)sulfanyl]methyl}sulfanyl)acetic acid

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
1.1511383149999996

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.7256756445027435

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1522177138456593

> <JCHEM_POLAR_SURFACE_AREA>
111.89999999999999

> <JCHEM_REFRACTIVITY>
62.1281

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ritiometan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13267

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ritiometan

> <SYNONYMS>
Ritiometan

$$$$