Mrv1909 01302019072D          

 18  9  0  0  0  0            999 V2000
   -2.7419   -1.0990    0.0000 La  0  1  0  0  0  0  0  0  0  0  0  0
   -0.5559   -0.6211    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1578   -0.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762   -0.6071    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1578    0.6211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998    0.0333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419    0.7352    0.0000 La  0  1  0  0  0  0  0  0  0  0  0  0
   -0.5336   -2.7686    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1802   -2.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -2.7547    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1802   -1.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784    1.5935    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1354    2.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538    1.6074    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1354    2.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656   -1.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0551   -0.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0551    1.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  CHG  8   1   3   2  -1   4  -1   7   3   8  -1  10  -1  12  -1  14  -1
M  END
> <DATABASE_ID>
DBSALT001176

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/3CH2O3.2La.4H2O/c3*2-1(3)4;;;;;;/h3*(H2,2,3,4);;;4*1H2/q;;;2*+3;;;;/p-6

> <INCHI_KEY>
PKOQIYFBOVTYOH-UHFFFAOYSA-H

> <FORMULA>
C3H8La2O13

> <MOLECULAR_WEIGHT>
529.895

> <EXACT_MASS>
529.80921

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0006337308913795

> <JCHEM_AVERAGE_POLARIZABILITY>
3.515525686064488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dilanthanum(3+) tetrahydrate tricarbonate

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
0.25005136566666664

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.32259950554

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.501076428435099

> <JCHEM_POLAR_SURFACE_AREA>
63.19

> <JCHEM_REFRACTIVITY>
31.172400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dilanthanum(3+) hydrate tricarbonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001176

> <NAME>
Lanthanum carbonate hydrate

> <DRUG_DRUGBANK_ID>
DB06792

> <DRUG_NAME>
Lanthanum carbonate

> <CAS_NUMBER>
54451-24-0

> <UNII>
490D9F069T

$$$$