Mrv1572004191601202D          

  9  6  0  0  0  0            999 V2000
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.0164    0.0000 Tl  0  3  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 Tl  0  3  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  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
M  CHG  4   5  -1   7  -1   8   1   9   1
M  END
> <DATABASE_ID>
CHEM004392

> <DATABASE_NAME>
chemdb

> <SMILES>
[Tl+].[Tl+].[O-]C(=O)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O4.2Tl/c4-2(5)1-3(6)7;;/h1H2,(H,4,5)(H,6,7);;/q;2*+1/p-2

> <INCHI_KEY>
UFVDXEXHBVQKGB-UHFFFAOYSA-L

> <FORMULA>
C3H2O4Tl2

> <MOLECULAR_WEIGHT>
510.81

> <EXACT_MASS>
511.944165

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.355063115998016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(λ¹-thallanylium) propanedioate

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-0.3311172683333333

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.919487044057661

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4284239631132736

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
40.662

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(λ¹-thallanylium) malonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Thallous malonate

> <CAS>
2757-18-8

$$$$