Mrv1652306231722432D          

 18 13  0  0  0  0            999 V2000
    0.8793    2.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938    0.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    0.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -0.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793   -0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793   -1.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -1.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -1.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641   -0.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    0.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -0.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938    0.0000    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.3317    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    2.7696   -3.3317    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    4.0688    0.0000    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.3317    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  CHG  5  14  -2  15  -2  16  -2  17   3  18   3
M  END
> <DATABASE_ID>
DB13509

> <DATABASE_NAME>
drugbank

> <SMILES>
[O--].[O--].[O--].[Al+3].[Al+3].CC(=O)OC1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O4.2Al.3O/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;;;;;/h2-5H,1H3,(H,11,12);;;;;/q;2*+3;3*-2

> <INCHI_KEY>
MXCPYJZDGPQDRA-UHFFFAOYSA-N

> <FORMULA>
C9H8Al2O7

> <MOLECULAR_WEIGHT>
282.119

> <EXACT_MASS>
281.9900796

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
16.957021169355837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dialuminium(3+) ion 2-(acetyloxy)benzoic acid trioxidandiide

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
1.238089698333333

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4147992082888363

> <JCHEM_PKA_STRONGEST_BASIC>
-7.144798751338897

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
44.446600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dialuminium(3+) ion aspirin trioxidandiide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13509

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aloxiprin

> <SYNONYMS>
Aloxiprin

$$$$