Mrv1572004191602342D          

 19  9  0  0  0  0            999 V2000
    0.6600    1.1432    0.0000 Ce  0  1  0  0  0  0  0  0  0  0  0  0
   -0.1650   -0.2858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475    0.4287    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2475   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9900   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6654   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6707    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6707   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4332   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -2.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -2.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -4.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -4.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  2  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  2  0  0  0  0
M  CHG  4   1   3   3  -1   7  -1  11  -1
M  END
> <DATABASE_ID>
CHEM009055

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/Ce.3NO3.6H2O/c;3*2-1(3)4;;;;;;/h;;;;6*1H2/q+3;3*-1;;;;;;

> <INCHI_KEY>
QQZMWMKOWKGPQY-UHFFFAOYSA-N

> <FORMULA>
CeH12N3O15

> <MOLECULAR_WEIGHT>
434.218

> <EXACT_MASS>
433.93228

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
3.239762129889275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cerium(3+) ion hexahydrate trinitrate

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
0.02841376366666668

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3999999999999995

> <JCHEM_PKA_STRONGEST_BASIC>
-9.972159999999999

> <JCHEM_POLAR_SURFACE_AREA>
68.88

> <JCHEM_REFRACTIVITY>
9.8534

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cerium(3+) ion hexahydrate trinitrate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cerium nitrate hexahydrate

> <CAS>
10294-41-4

$$$$