761
  Mrv0541 02231215412D          

 19 20  0  0  0  0            999 V2000
   -2.3048    0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5903   -0.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758    0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758    0.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5903    1.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048    0.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613   -0.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5531    0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5531    0.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    1.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676    1.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676    2.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821    0.8524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676   -0.3851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676   -1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5531   -1.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821   -1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965   -1.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821   -2.4476    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
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01734

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C(=O)NC1=CC2=C(C=CC=C2)C=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H9NO5/c15-11(13(18)19)14-10-6-8-4-2-1-3-7(8)5-9(10)12(16)17/h1-6H,(H,14,15)(H,16,17)(H,18,19)

> <INCHI_KEY>
DQBLKSRRWDWNKQ-UHFFFAOYSA-N

> <FORMULA>
C13H9NO5

> <MOLECULAR_WEIGHT>
259.2143

> <EXACT_MASS>
259.048072403

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9996736635708054

> <JCHEM_AVERAGE_POLARIZABILITY>
24.60504986735332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(carboxyformamido)naphthalene-2-carboxylic acid

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
2.467609993

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5221010629355907

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.482177292451832

> <JCHEM_PKA_STRONGEST_BASIC>
-6.884047959011101

> <JCHEM_POLAR_SURFACE_AREA>
103.7

> <JCHEM_REFRACTIVITY>
66.4223

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01734

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00298

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(Oxalyl-Amino)-Naphthalene-2-Carboxylic Acid

$$$$