Mrv1572009171517182D          

  8  6  0  0  0  0            999 V2000
   23.7077  -20.0895    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   25.6119  -18.7876    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.7869  -18.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4369  -18.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8493  -19.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6743  -19.5021    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.6138  -17.9522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6168  -19.6252    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
M  CHG  2   1   1   8  -1
M  END
> <DATABASE_ID>
DBSALT002380

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[O-]S(=O)(=O)CCS

> <INCHI_IDENTIFIER>
InChI=1S/C2H6O3S2.Na/c3-7(4,5)2-1-6;/h6H,1-2H2,(H,3,4,5);/q;+1/p-1

> <INCHI_KEY>
XOGTZOOQQBDUSI-UHFFFAOYSA-M

> <FORMULA>
C2H5NaO3S2

> <MOLECULAR_WEIGHT>
164.17

> <EXACT_MASS>
163.95778065

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
12.123341658541733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 2-sulfanylethane-1-sulfonate

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-0.40282442733333357

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.11818943963675

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1570374648504043

> <JCHEM_POLAR_SURFACE_AREA>
57.2

> <JCHEM_REFRACTIVITY>
28.008500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 2-mercaptoethanesulfonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002380

> <NAME>
Mesna

> <DRUG_DRUGBANK_ID>
DB09110

> <DRUG_NAME>
Coenzyme M

> <CAS_NUMBER>
19767-45-4

> <UNII>
NR7O1405Q9

$$$$