DMB
  Mrv0541 02241213342D          

 20 21  0  0  0  0            999 V2000
    0.2807   -1.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952   -2.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952   -2.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807   -3.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337   -2.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337   -2.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337    0.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482    0.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482    1.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807    1.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807    0.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097   -1.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807   -0.7901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337   -0.3776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242   -2.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097   -0.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337    2.9224    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 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07667

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(=CC(C)=C1O)\N=N\C1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N2O3/c1-9-7-11(8-10(2)14(9)18)16-17-13-6-4-3-5-12(13)15(19)20/h3-8,18H,1-2H3,(H,19,20)/b17-16+

> <INCHI_KEY>
ZMDQWZFZPGJFPM-WUKNDPDISA-N

> <FORMULA>
C15H14N2O3

> <MOLECULAR_WEIGHT>
270.2833

> <EXACT_MASS>
270.100442324

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0217435231267098

> <JCHEM_AVERAGE_POLARIZABILITY>
28.633503321167908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
4.759999854333333

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.648460096033999

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.361714328554197

> <JCHEM_PKA_STRONGEST_BASIC>
0.4237420877494492

> <JCHEM_POLAR_SURFACE_AREA>
82.25

> <JCHEM_REFRACTIVITY>
79.6965

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07667

> <DRUG_GROUPS>
experimental

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

$$$$