PMA
  Mrv0541 02231216262D          

 18 18  0  0  0  0            999 V2000
    0.6434    0.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7855   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7855    0.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711   -0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579   -0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723    0.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579    1.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579   -1.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723   -0.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -1.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -0.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145    0.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    1.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02749

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC(C(O)=O)=C(C=C1C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)

> <INCHI_KEY>
CYIDZMCFTVVTJO-UHFFFAOYSA-N

> <FORMULA>
C10H6O8

> <MOLECULAR_WEIGHT>
254.1498

> <EXACT_MASS>
254.006267168

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.9696637159250736

> <JCHEM_AVERAGE_POLARIZABILITY>
21.347891118438937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzene-1,2,4,5-tetracarboxylic acid

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
0.6035774479999999

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.9337820447367418

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9656530440800761

> <JCHEM_POLAR_SURFACE_AREA>
149.2

> <JCHEM_REFRACTIVITY>
55.082800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02749

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02613

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pyromellitic Acid

$$$$