HAB
  Mrv0541 02241213422D          

 18 19  0  0  0  0            999 V2000
    0.2106   -1.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250   -1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250   -2.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106   -2.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039   -2.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039   -1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039    0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184    1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184    2.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039    2.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106    2.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106    1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395   -1.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106   -0.2805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039    0.1320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540   -1.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395   -0.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039    3.4320    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 14  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 15  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 18  1  0  0  0  0
 11 12  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07880

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H10N2O3/c16-10-7-5-9(6-8-10)14-15-12-4-2-1-3-11(12)13(17)18/h1-8,16H,(H,17,18)/b15-14+

> <INCHI_KEY>
DWQOTEPNRWVUDA-CCEZHUSRSA-N

> <FORMULA>
C13H10N2O3

> <MOLECULAR_WEIGHT>
242.2301

> <EXACT_MASS>
242.069142196

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1093070532789153

> <JCHEM_AVERAGE_POLARIZABILITY>
24.39688112775145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.733157075666666

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.910068765871933

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.361608619875232

> <JCHEM_PKA_STRONGEST_BASIC>
0.25163248297876895

> <JCHEM_POLAR_SURFACE_AREA>
82.25

> <JCHEM_REFRACTIVITY>
69.61410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07880

> <DRUG_GROUPS>
experimental

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

$$$$