Mrv0541 02241205272D          

 27 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1593    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3185    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.7375    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.8523   -3.7375    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    5.0947   -3.7524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1684   -4.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7566   -5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972   -4.6336    0.0000 Sb  0  5  0  0  0  0  0  0  0  0  0  0
    5.1440   -5.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4924   -4.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310   -4.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2763   -4.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7122   -3.5923    0.0000 Sb  0  5  0  0  0  0  0  0  0  0  0  0
    4.5258   -3.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9994   -2.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8124   -3.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4221   -3.9028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5790   -3.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2408   -3.0949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5702   -4.3502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4093   -2.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298   -1.5910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6845   -2.7353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843   -3.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398   -3.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297   -2.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  9 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  CHG  4   4   1   5   1   9  -1  14  -1
M  END
> <DATABASE_ID>
T3D0873

> <DATABASE_NAME>
t3db

> <SMILES>
O.O.O.[K+].[K+].O=C1O[Sb-]23OC1C1O[Sb-]4(OC(C(O2)C(=O)O3)C(=O)O4)OC1=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

> <INCHI_KEY>
WBTCZEPSIIFINA-UHFFFAOYSA-J

> <FORMULA>
C8H10K2O15Sb2

> <MOLECULAR_WEIGHT>
667.87

> <EXACT_MASS>
665.73701946

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
24.9641092519602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dipotassium 3,6,10,13-tetraoxo-2,7,9,14,15,16,17,18-octaoxa-1,8-distibapentacyclo[10.2.1.1¹,⁴.1⁵,⁸.1⁸,¹¹]octadecane-1,8-diuide trihydrate

> <JCHEM_LOGP>
-0.1856000000000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
12.33080241313655

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.71151986281876

> <JCHEM_PKA_STRONGEST_BASIC>
-3.674293618655262

> <JCHEM_POLAR_SURFACE_AREA>
142.12000000000003

> <JCHEM_REFRACTIVITY>
43.858800000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
dipotassium 3,6,10,13-tetraoxo-2,7,9,14,15,16,17,18-octaoxa-1,8-distibapentacyclo[10.2.1.1¹,⁴.1⁵,⁸.1⁸,¹¹]octadecane-1,8-diuide trihydrate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0873

> <NAME>
Antimony potassium tartrate

> <CAS>
28300-74-5

> <SYNONYMS>
Antimony potassium tartric acid; Dipotassium bis{mu-[2-(hydroxy-1kappao)-3-(hydroxy-2kappao)succinato(4-)-1kappao(4):2kappao(4)]}diantimonate(2-) trihydrate

> <TYPES>
Inorganic Compound; Organic Compound; Antimony Compound; Pollutant; Food Toxin; Synthetic Compound

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