NAB
  Mrv0541 02241213582D          

 22 24  0  0  0  0            999 V2000
   -1.0835   -1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690   -1.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690   -2.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0835   -3.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980   -2.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980   -1.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690    0.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0835    1.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0835    1.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690    2.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455    1.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599    2.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744    1.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744    1.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599    0.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455    1.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455   -1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0835   -0.6212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690   -0.2087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599   -1.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455   -0.6212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690    3.0913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  2  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08252

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H12N2O3/c20-16-10-9-15(11-5-1-2-6-12(11)16)19-18-14-8-4-3-7-13(14)17(21)22/h1-10,20H,(H,21,22)/b19-18+

> <INCHI_KEY>
SXAUIPSOPPASFY-VHEBQXMUSA-N

> <FORMULA>
C17H12N2O3

> <MOLECULAR_WEIGHT>
292.2888

> <EXACT_MASS>
292.08479226

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2145203087758196

> <JCHEM_AVERAGE_POLARIZABILITY>
30.211290498593346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1E)-2-(4-hydroxynaphthalen-1-yl)diazen-1-yl]benzoic acid

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
4.722633832333333

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.563107983215421

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.357083989575813

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1830645074096584

> <JCHEM_POLAR_SURFACE_AREA>
82.25

> <JCHEM_REFRACTIVITY>
86.06430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08252

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-((4'-HYDROXYNAPHTHYL)-AZO)BENZOIC ACID

$$$$