968
  Mrv0541 02241213202D          

 26 28  0  0  0  0            999 V2000
    0.1583   -2.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728   -1.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872   -2.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728   -0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872   -0.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583   -0.5803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -1.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706   -2.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851   -1.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851   -0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706   -0.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706    0.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851    0.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351    0.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583    0.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562    0.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562    1.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583    1.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728    1.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872    1.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017    1.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017    0.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162    0.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872    0.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728    0.6572    0.0000 C   0  0  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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07295

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C(=O)N(C1=CC=CC=C1C(O)=O)C1=CC=CC2=CC=C(O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H13NO6/c21-12-9-8-11-4-3-7-16(14(11)10-12)20(17(22)19(25)26)15-6-2-1-5-13(15)18(23)24/h1-10,21H,(H,23,24)(H,25,26)

> <INCHI_KEY>
IGOULVZYQKJJKC-UHFFFAOYSA-N

> <FORMULA>
C19H13NO6

> <MOLECULAR_WEIGHT>
351.3096

> <EXACT_MASS>
351.074287153

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0016788869402298

> <JCHEM_AVERAGE_POLARIZABILITY>
33.07302409422822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[1-carboxy-N-(7-hydroxynaphthalen-1-yl)formamido]benzoic acid

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.0360691886666675

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4839082762652476

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3586188937795205

> <JCHEM_PKA_STRONGEST_BASIC>
-5.501330066394303

> <JCHEM_POLAR_SURFACE_AREA>
115.14000000000001

> <JCHEM_REFRACTIVITY>
91.29670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07295

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(7-HYDROXY-NAPHTHALEN-1-YL)-OXALYL-AMINO]-BENZOIC ACID

$$$$