Mrv1909 03042003462D          

 20 21  0  0  0  0            999 V2000
   -1.3737   -3.5062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737   -0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  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
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  8 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11462

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=CC=C(NS(=O)(=O)C2=CC=C(N)C=C2)N=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N4O3S/c1-2-19-12-8-7-11(14-15-12)16-20(17,18)10-5-3-9(13)4-6-10/h3-8H,2,13H2,1H3,(H,14,16)

> <INCHI_KEY>
FFJIWWBSBCOKLS-UHFFFAOYSA-N

> <FORMULA>
C12H14N4O3S

> <MOLECULAR_WEIGHT>
294.33

> <EXACT_MASS>
294.078661501

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5908159453018205

> <JCHEM_AVERAGE_POLARIZABILITY>
28.428699420073464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(6-ethoxypyridazin-3-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
0.822594516333333

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.84047993442262

> <JCHEM_PKA_STRONGEST_BASIC>
2.016038821568398

> <JCHEM_POLAR_SURFACE_AREA>
107.2

> <JCHEM_REFRACTIVITY>
77.13579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4'-dihydroxy-10,10'-dioxo-5,5'-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9H,9'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11462

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Sulfaethoxypyridazine

> <SYNONYMS>
4-amino-N-(6-ethoxy-3-pyridazinyl)benzenesulfonamide; N1-(6-ethoxy-3-pyridazinyl)sulfanilamide; N1-(6-ethoxypyridazin-3-yl)sulphanilamide

$$$$