Mrv1572004221606312D          

 13  8  0  0  0  0            999 V2000
    0.4168    0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122    0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312   -0.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457    0.4469    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0122    1.2719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266    0.0344    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2977   -0.7906    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    2.5602    0.8594    0.0000 Au  0  3  0  0  0  0  0  0  0  0  0  0
   -2.4411   -0.3781    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.2977   -1.6156    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.9173    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
M  CHG  6   6  -1   8  -1   9  -1  10   1  11   1  12   1
M  END
> <DATABASE_ID>
CHEM020202

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O4S.Au.2Na.H2O/c5-3(6)1-2(9)4(7)8;;;;/h2,9H,1H2,(H,5,6)(H,7,8);;;;1H2/q;3*+1;/p-3

> <INCHI_KEY>
YLQOAPBVYJCTPW-UHFFFAOYSA-K

> <FORMULA>
C4H5AuNa2O5S

> <MOLECULAR_WEIGHT>
408.09

> <EXACT_MASS>
407.931877

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.777632466814158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
gold(1+) ion disodium 2-sulfanidylbutanedioate hydrate

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-0.06982796066666663

> <ALOGPS_LOGS>
-0.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.368518227579629

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.651372999304893

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
53.4186

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gold(1+) ion disodium thiomalate(3-) hydrate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sodium aurothiomalate hydrate

> <CAS>
39377-38-3

$$$$