TMM
  Mrv0541 02241214132D          

 15 15  0  0  0  0            999 V2000
    0.7555    0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555   -0.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410   -0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6735   -0.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6735    0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410    0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699    0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410   -1.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879    0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699    1.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844    0.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555   -2.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6735   -2.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879    1.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024    0.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08632

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC(=CC(=C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)

> <INCHI_KEY>
InChIKey=QMKYBPDZANOJGF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
18.343764152963267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
210.016437924

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H6O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzene-1,3,5-tricarboxylic acid

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
0.9459945399999998

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MASS>
210.1403

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.8489739181782303

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1433829794274604

> <JCHEM_POLAR_SURFACE_AREA>
111.89999999999999

> <JCHEM_REFRACTIVITY>
47.826600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimesic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08632

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,3,5-BENZENETRICARBOXYLIC ACID

$$$$