Mrv1652307191923562D          

 51 32  0  0  1  0            999 V2000
   -2.0754    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609   -0.2750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6464    0.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0680   -0.2750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7825    0.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4970   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -0.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609   -1.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464    0.9625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0680   -1.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7825    0.9625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4970   -1.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    0.1375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.5261    0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2406   -0.2521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9551    0.1604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6695   -0.2521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3840    0.1604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0985   -0.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8116   -0.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2406   -1.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9551    0.9854    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.6695   -1.0771    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3840    0.9854    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.8129    0.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0985   -1.0771    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6464    1.7875    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0680   -1.9250    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.7825    1.7875    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.1701    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5272    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -3.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -3.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -3.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -5.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -5.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -5.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -6.8750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9259    0.5500    0.0000 Sb  0  1  0  0  0  0  0  0  0  0  0  0
    6.9551    1.8104    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609    0.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464   -0.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680    0.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825   -0.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2406    0.5729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9551   -0.6646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6695    0.5729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3840   -0.6646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  6  0  0  0
  4 10  1  6  0  0  0
  5 11  1  6  0  0  0
 12  6  2  0  0  0  0
 13  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
 15 21  1  1  0  0  0
 16 22  1  6  0  0  0
 17 23  1  6  0  0  0
 18 24  1  6  0  0  0
 25 19  2  0  0  0  0
 26 19  1  0  0  0  0
  2 44  1  1  0  0  0
  3 45  1  6  0  0  0
  4 46  1  6  0  0  0
  5 47  1  6  0  0  0
 15 48  1  1  0  0  0
 16 49  1  6  0  0  0
 17 50  1  6  0  0  0
 18 51  1  6  0  0  0
M  CHG  8   9  -1  10  -1  11  -1  13  -1  22  -1  23  -1  24  -1  26  -1
M  CHG  7  27   1  28   1  29   1  30  -1  41  -1  42   3  43   4
M  END
> <DATABASE_ID>
CHEM022347

> <DATABASE_NAME>
chemdb

> <SMILES>
O.O.O.O.O.O.O.O.O.O.[OH-].[OH-].[Na+].[Na+].[Na+].[Sb+3].[SbH+4].[H][C@@](O)(CO)[C@@]([H])([O-])[C@]([H])([O-])[C@@]([H])([O-])C([O-])=O.[H][C@@](O)(CO)[C@@]([H])([O-])[C@]([H])([O-])[C@@]([H])([O-])C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C6H9O7.3Na.12H2O.2Sb.H/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;;;;;;;;;;;;;;;;/h2*2-5,7-8H,1H2,(H,12,13);;;;12*1H2;;;/q2*-3;3*+1;;;;;;;;;;;;;+3;+4;/p-4/t2*2-,3-,4+,5-;;;;;;;;;;;;;;;;;;/m11................../s1

> <INCHI_KEY>
PPYDIYOAUZOMCY-KXOPFSNDSA-J

> <FORMULA>
C12H39Na3O26Sb2

> <MOLECULAR_WEIGHT>
911.907

> <EXACT_MASS>
909.94988

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
15.688446354805063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
lambda5-antimony(4+) ion antimony(3+) ion trisodium bis((2R,3S,4S,5R)-5,6-dihydroxy-2,3,4-trioxidohexanoate) decahydrate dihydroxide

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-3.4097443106666665

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.593710458724516

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3882055743218547

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974220927705365

> <JCHEM_POLAR_SURFACE_AREA>
149.77

> <JCHEM_REFRACTIVITY>
80.759

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.77e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lambda5-antimony(4+) ion antimony(3+) ion trisodium bis((2R,3S,4S,5R)-5,6-dihydroxy-2,3,4-trioxidohexanoate) decahydrate dihydroxide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sodium stibogluconate

> <CAS>
16037-91-5

$$$$