MOB
  Mrv0541 02241213552D          

 22 23  0  0  0  0            999 V2000
    0.3451   -1.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -2.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3451   -3.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -2.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693    0.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838    0.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838    1.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3451    1.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3451    0.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741   -1.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5127    1.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741    1.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3451   -0.7831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -0.3706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886   -2.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741   -0.7831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7983    2.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693    2.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    2.1044    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 16  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  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 12  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08196

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=CC(OC)=C1O)\N=N\C1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N2O5/c1-21-12-7-9(8-13(22-2)14(12)18)16-17-11-6-4-3-5-10(11)15(19)20/h3-8,18H,1-2H3,(H,19,20)/b17-16+

> <INCHI_KEY>
OUUSCQGLQHBVJX-WUKNDPDISA-N

> <FORMULA>
C15H14N2O5

> <MOLECULAR_WEIGHT>
302.2821

> <EXACT_MASS>
302.090271568

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1356934687437636

> <JCHEM_AVERAGE_POLARIZABILITY>
30.192515942058723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1E)-2-(4-hydroxy-3,5-dimethoxyphenyl)diazen-1-yl]benzoic acid

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.417814544333333

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.803281140191137

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3579837789513234

> <JCHEM_PKA_STRONGEST_BASIC>
-0.47584971306676743

> <JCHEM_POLAR_SURFACE_AREA>
100.71000000000001

> <JCHEM_REFRACTIVITY>
82.54050000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08196

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-((3',5'-DIMETHOXY-4'-HYDROXYPHENYL)AZO)BENZOIC ACID

$$$$