MTB
  Mrv0541 02241213562D          

 22 23  0  0  0  0            999 V2000
    0.9767   -1.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -2.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -3.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767   -3.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622   -3.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622   -2.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622    0.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522    0.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522    1.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622    1.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767    1.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767    0.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056   -1.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1667    1.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8812    2.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542    2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5792    1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767   -1.1359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622   -0.7234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1201   -2.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056   -1.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622    2.5766    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 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 19  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 22  1  0  0  0  0
 11 12  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08216

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N2O3/c1-17(2,3)13-10-11(8-9-15(13)20)18-19-14-7-5-4-6-12(14)16(21)22/h4-10,20H,1-3H3,(H,21,22)/b19-18+

> <INCHI_KEY>
RLAQYNIYEMUFPA-VHEBQXMUSA-N

> <FORMULA>
C17H18N2O3

> <MOLECULAR_WEIGHT>
298.3364

> <EXACT_MASS>
298.131742452

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0272134550249254

> <JCHEM_AVERAGE_POLARIZABILITY>
32.06625017076318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1E)-2-(3-tert-butyl-4-hydroxyphenyl)diazen-1-yl]benzoic acid

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
5.278213346333334

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.549485151661463

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.361515873634591

> <JCHEM_PKA_STRONGEST_BASIC>
0.28720329379779524

> <JCHEM_POLAR_SURFACE_AREA>
82.25

> <JCHEM_REFRACTIVITY>
88.28000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08216

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-((3'-TERTBUTYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID

$$$$