MHB
  Mrv0541 02241213552D          

 19 20  0  0  0  0            999 V2000
    0.4739   -1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884   -1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884   -2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405   -2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405   -1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405    0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550    1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550    1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405    2.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739    1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739    1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029   -1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695    2.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   -0.5743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405   -0.1618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -1.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029   -0.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405    3.1382    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 15  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 16  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 19  1  0  0  0  0
 11 12  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08181

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N2O3/c1-9-8-10(6-7-13(9)17)15-16-12-5-3-2-4-11(12)14(18)19/h2-8,17H,1H3,(H,18,19)/b16-15+

> <INCHI_KEY>
SBSCJWJICRGLIV-FOCLMDBBSA-N

> <FORMULA>
C14H12N2O3

> <MOLECULAR_WEIGHT>
256.2567

> <EXACT_MASS>
256.08479226

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.049674052467363

> <JCHEM_AVERAGE_POLARIZABILITY>
26.434663730792884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
4.246578465

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.279640080168775

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.361647136716712

> <JCHEM_PKA_STRONGEST_BASIC>
0.337675120759758

> <JCHEM_POLAR_SURFACE_AREA>
82.25

> <JCHEM_REFRACTIVITY>
74.65530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08181

> <DRUG_GROUPS>
experimental

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

$$$$