Mrv1652306231722432D          

 20 15  0  0  0  0            999 V2000
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0313    0.0000 O   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
   -0.3572    1.0313    0.0000 O   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
    4.8505   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2630   -1.0717    0.0000 O   0  0  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    1.0717    0.0000 O   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
   -0.2063   -4.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -4.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   -3.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -2.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -3.4362    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0313   -4.1506    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.6188    0.0000 Ce  0  1  0  0  0  0  0  0  0  0  0  0
    1.7862    0.6188    0.0000 Ce  0  1  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  CHG  8   5  -1   6  -1  11  -1  12  -1  17  -1  18  -1  19   3  20   3
M  END
> <DATABASE_ID>
DB13519

> <DATABASE_NAME>
drugbank

> <SMILES>
[Ce+3].[Ce+3].[O-]C(=O)C([O-])=O.[O-]C(=O)C([O-])=O.[O-]C(=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/3C2H2O4.2Ce/c3*3-1(4)2(5)6;;/h3*(H,3,4)(H,5,6);;/q;;;2*+3/p-6

> <INCHI_KEY>
ZMZNLKYXLARXFY-UHFFFAOYSA-H

> <FORMULA>
C6Ce2O12

> <MOLECULAR_WEIGHT>
544.286

> <EXACT_MASS>
543.74986

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
5.45780147247908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dicerium(3+) ion trioxalate

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
-0.2637515693333333

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.110222978861222

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3639908147001307

> <JCHEM_POLAR_SURFACE_AREA>
80.26

> <JCHEM_REFRACTIVITY>
36.1128

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dicerium(3+) ion trioxalate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13519

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cerium oxalate

> <SYNONYMS>
Cerous oxalate

$$$$