Mrv1652306231722482D          

 11  8  0  0  0  0            999 V2000
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    4.1250   -2.8579    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Au  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
M  CHG  4   7  -1   9  -1  10   1  11   1
M  END
> <DATABASE_ID>
DB13763

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Au+].OC(C[S-])CS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O4S2.Au.Na/c4-3(1-8)2-9(5,6)7;;/h3-4,8H,1-2H2,(H,5,6,7);;/q;2*+1/p-2

> <INCHI_KEY>
KBWWFTIQBJUOQR-UHFFFAOYSA-L

> <FORMULA>
C3H6AuNaO4S2

> <MOLECULAR_WEIGHT>
390.15

> <EXACT_MASS>
389.927089

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
14.435130107217981

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
gold(1+) ion sodium 2-hydroxy-3-sulfanidylpropane-1-sulfonate

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-1.0331593693333334

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.936578975258415

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.130702363979485

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2195524068313963

> <JCHEM_POLAR_SURFACE_AREA>
77.43

> <JCHEM_REFRACTIVITY>
34.7132

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gold(1+) ion sodium 2-hydroxy-3-sulfanidylpropane-1-sulfonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13763

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aurotioprol

$$$$