Mrv1652306031607112D          

 22 23  0  0  0  0            999 V2000
   -0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
  9  1  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  2  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18  9  2  0  0  0  0
 21  2  1  0  0  0  0
 21 13  1  0  0  0  0
 22 11  1  0  0  0  0
 22 17  1  0  0  0  0
 22 19  2  0  0  0  0
 22 20  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043704

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=NN=C(C=C1)N(C(C)=O)S(=O)(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N4O4S/c1-9(18)17(12-7-8-13(21-2)16-15-12)22(19,20)11-5-3-10(14)4-6-11/h3-8H,14H2,1-2H3

> <INCHI_KEY>
PRQPWOFXPDTCSM-UHFFFAOYSA-N

> <FORMULA>
C13H14N4O4S

> <MOLECULAR_WEIGHT>
322.34

> <EXACT_MASS>
322.073576121

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.577285106262668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-aminobenzenesulfonyl)-N-(6-methoxypyridazin-3-yl)acetamide

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
0.45439486733333295

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.710202275396526

> <JCHEM_PKA_STRONGEST_BASIC>
1.891982803616734

> <JCHEM_POLAR_SURFACE_AREA>
115.48

> <JCHEM_REFRACTIVITY>
81.95309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-aminobenzenesulfonyl)-N-(6-methoxypyridazin-3-yl)acetamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
acetylsulfamethoxypyridazine

> <CAS>
3568-43-2

$$$$