Mrv1652306031609192D          

 14  9  0  0  0  0            999 V2000
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2063    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2630   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880   -0.3572    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0255    0.3572    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2062   -2.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -2.9832    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0312   -2.2688    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7862    0.6188    0.0000 Sb  0  1  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.6188    0.0000 Sb  0  1  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
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  CHG  8   3  -1   4  -1   7  -1   8  -1  11  -1  12  -1  13   3  14   3
M  END
> <DATABASE_ID>
CHEM011617

> <DATABASE_NAME>
chemdb

> <SMILES>
[Sb+3].[Sb+3].[O-]CC[O-].[O-]CC[O-].[O-]CC[O-]

> <INCHI_IDENTIFIER>
InChI=1S/3C2H4O2.2Sb/c3*3-1-2-4;;/h3*1-2H2;;/q3*-2;2*+3

> <INCHI_KEY>
JEPVJCOLPSALKN-UHFFFAOYSA-N

> <FORMULA>
C6H12O6Sb2

> <MOLECULAR_WEIGHT>
423.676

> <EXACT_MASS>
421.87101

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
5.420856207940219

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diantimony(3+) ion tris(ethane-1,2-bis(olate))

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-1.2086790806666667

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.401821966978204

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.830188659117972

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7414049603983743

> <JCHEM_POLAR_SURFACE_AREA>
46.12

> <JCHEM_REFRACTIVITY>
35.6542

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diantimony(3+) ion tris(ethane-1,2-bis(olate))

> <JCHEM_VEBER_RULE>
0

> <NAME>
2,5,7,10,11,14-Hexaoxa-1,6-distibabicyclo[4.4.4]tetradecane

> <CAS>
29736-75-2

$$$$