Mrv1909 12101919022D          

 27 18  0  0  0  0            999 V2000
    2.9665    3.2143    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    3.0469    1.3973    0.0000 Sb  0  1  0  0  0  0  0  0  0  0  0  0
    2.4770    5.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738    1.9984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9590    2.4104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2443    1.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886    3.2301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992    1.9984    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2443    1.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338    2.3844    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9590    3.2301    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6738    1.1743    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2997    5.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5849    5.2651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8702    5.6771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1554    5.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2997    6.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0103    5.2651    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1554    4.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449    5.6511    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8702    6.4968    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5849    4.4409    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5581    1.3307    0.0000 Sb  0  1  0  0  0  0  0  0  0  0  0  0
    1.4997    3.2588    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    3.2103    6.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    6.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  6 12  1  1  0  0  0
  5 13  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 16 22  1  1  0  0  0
 15 23  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  CHG  8   1   1   2   3   9  -1  11  -1  12  -1  13  -1  19  -1  21  -1
M  CHG  4  22  -1  23  -1  24   3  25   1
M  END
> <DATABASE_ID>
DB15587

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.[K+].[K+].[Sb+3].[Sb+3].[O-][C@H]([C@@H]([O-])C([O-])=O)C([O-])=O.[O-][C@H]([C@@H]([O-])C([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C4H4O6.2K.3H2O.2Sb/c2*5-1(3(7)8)2(6)4(9)10;;;;;;;/h2*1-2H,(H,7,8)(H,9,10);;;3*1H2;;/q2*-2;2*+1;;;;2*+3/p-4/t2*1-,2-;;;;;;;/m11......./s1

> <INCHI_KEY>
WBTCZEPSIIFINA-MSFWTACDSA-J

> <FORMULA>
C8H10K2O15Sb2

> <MOLECULAR_WEIGHT>
667.87

> <EXACT_MASS>
665.737

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
10.223728660090853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diantimony(3+) dipotassium bis((2R,3R)-2,3-dioxidobutanedioate) trihydrate

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
-1.8287998886666665

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.792876457889947

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.719041003817166

> <JCHEM_PKA_STRONGEST_BASIC>
-4.330574673439461

> <JCHEM_POLAR_SURFACE_AREA>
126.38

> <JCHEM_REFRACTIVITY>
68.9882

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
digoxigenin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15587

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Antimony potassium tartrate

> <SYNONYMS>
Antimony potassium tartrate; Potassium antimonyl D-tartrate; Potassium antimonyl tartrate; Tartar emetic; Tartarized antimony; Tartox; Tartrated antimony

$$$$