Mrv0541 02231214442D          

  9  6  0  0  0  0            999 V2000
    1.4290    2.4751    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    4.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00516

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bentoquatam

> <BRANDS>
Bentone 34; Ivy Block; IvyBlock

> <CHEMICAL_FORMULA>
Al2H2O6Si

> <MOLECULAR_WEIGHT>
180.0609

> <EXACT_MASS>
179.925141211

> <IUPAC_NAME>
oxo[(oxoalumanyl)oxy]alumane silanedione hydrate

> <INCHI_IDENTIFIER>
InChI=1S/2Al.O2Si.H2O.3O/c;;1-3-2;;;;/h;;;1H2;;;

> <INCHI_KEY>
InChIKey=SVPXDRXYRYOSEX-UHFFFAOYSA-N

> <SMILES>
O.O=[Si]=O.O=[Al]O[Al]=O

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_LOGP>
2.47

> <JCHEM_POLARIZABILITY>
6.44

> <JCHEM_POLAR_SURFACE_AREA>
43.37

> <JCHEM_REFRACTIVITY>
4.24

> <JCHEM_ROTATABLE_BOND_COUNT>
2

$$$$