Mrv1909 02092016392D          

 20 21  0  0  0  0            999 V2000
   -2.8578    1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.6498    0.0000 C   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
  2  3  2  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
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08209

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+

> <INCHI_KEY>
CEQFOVLGLXCDCX-WUKNDPDISA-N

> <FORMULA>
C15H15N3O2

> <MOLECULAR_WEIGHT>
269.2985

> <EXACT_MASS>
269.116426739

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9991588848729409

> <JCHEM_AVERAGE_POLARIZABILITY>
29.13937239274673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.3110899159779024

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1543538322636366

> <JCHEM_PKA_STRONGEST_BASIC>
3.78773472360452

> <JCHEM_POLAR_SURFACE_AREA>
65.26

> <JCHEM_REFRACTIVITY>
82.0618

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08209

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methyl red

> <SYNONYMS>
2-((4-Dimethylamino)phenylazo)benzoic acid; 2-[(p-Dimethylamino)phenyl]azobenzoic acid; 2-Carboxy-4'-(dimethylamino)azobenzene; 4-Dimethylamino-2'-carboxylazobenzene; 4'-(Dimethylamino)azobenzene-2-carboxylic acid; 4'-Dimethylaminoazobenzene-2-carboxylic acid; C.I. Acid Red 2; o-((p-(Dimethylamino)phenyl)azo)benzoic acid; o-Methyl red; p-(Dimethylamino)azobenzene-o-carboxylic acid

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