Mrv1909 09112017562D          

  8  5  0  0  0  0            999 V2000
    2.0531    0.0066    0.0000 Al  0  3  0  0  0  0  0  0  0  0  0  0
    2.4656    0.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656   -0.7079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656   -0.2728    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0535   -0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4661    0.7079    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4661   -0.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714   -0.0065    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  CHG  4   1   1   4   1   6  -1   8  -1
M  END
> <DATABASE_ID>
DB15825

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].O[Al+]O.[O-]C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/CH2O3.Al.Na.2H2O/c2-1(3)4;;;;/h(H2,2,3,4);;;2*1H2/q;+3;+1;;/p-4

> <INCHI_KEY>
SEIGJEJVIMIXIU-UHFFFAOYSA-J

> <FORMULA>
CH2AlNaO5

> <MOLECULAR_WEIGHT>
143.993

> <EXACT_MASS>
143.9615309

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0006337308913795

> <JCHEM_AVERAGE_POLARIZABILITY>
3.5154552300033064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium dihydroxyalumanylium carbonate

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
0.25005136566666664

> <ALOGPS_LOGS>
0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.322599505540001

> <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>
1

> <ALOGPS_SOLUBILITY>
2.69e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15825

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dihydroxyaluminum sodium carbonate

> <SYNONYMS>
Aluminium-natrium-carbonat-dihydroxid; Aluminum sodium dihydroxide monocarbonate; Dihydroxo-aluminium-natrium-carbonat; Dihydroxyaluminum sodium carbonate

> <INTERNATIONAL_BRANDS>
Daxaids; Noacid; Rolaids

$$$$