NDD
  Mrv0541 02241213582D          

 16 17  0  0  0  0            999 V2000
   -0.7145   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08262

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC2=CC=C(C=C2C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H8O4/c13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9/h1-6H,(H,13,14)(H,15,16)

> <INCHI_KEY>
RXOHFPCZGPKIRD-UHFFFAOYSA-N

> <FORMULA>
C12H8O4

> <MOLECULAR_WEIGHT>
216.1895

> <EXACT_MASS>
216.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9985379196456754

> <JCHEM_AVERAGE_POLARIZABILITY>
21.244918890243657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
naphthalene-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.2778883886666663

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.29101008011228

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.686706032842609

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
57.02060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08262

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,6-dicarboxynaphthalene

$$$$