Mrv1572004251600032D          

 24 25  0  0  0  0            999 V2000
   -2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806    0.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679   -0.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  2  0  0  0  0
 17  8  1  4  0  0  0
 17 14  2  0  0  0  0
 18 10  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 23  9  1  0  0  0  0
 23 11  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 24 21  2  0  0  0  0
 24 22  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004703

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCN=C(O)C(C)(C)COC1=CC=CC2=C1C(=N)NS(=O)(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N4O4S/c1-4-8-17-14(20)15(2,3)9-23-11-7-5-6-10-12(11)13(16)19-24(21,22)18-10/h5-7,18H,4,8-9H2,1-3H3,(H2,16,19)(H,17,20)

> <INCHI_KEY>
BLUFUTBSOUBUDN-UHFFFAOYSA-N

> <FORMULA>
C15H22N4O4S

> <MOLECULAR_WEIGHT>
354.43

> <EXACT_MASS>
354.136176378

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.33266793658075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(4-imino-2,2-dioxo-3,4-dihydro-1H-2λ⁶,1,3-benzothiadiazin-5-yl)oxy]-2,2-dimethyl-N-propylpropanimidic acid

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
0.539077783837567

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.298804768745917

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2416474780935602

> <JCHEM_PKA_STRONGEST_BASIC>
5.5433663450600745

> <JCHEM_POLAR_SURFACE_AREA>
123.86999999999999

> <JCHEM_REFRACTIVITY>
101.0022

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(4-imino-2,2-dioxo-1,3-dihydro-2λ⁶,1,3-benzothiadiazin-5-yl)oxy]-2,2-dimethyl-N-propylpropanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-[(4-AMINO-2,2-DIOXIDO-1H-2,1,3-BENZOTHIADIAZIN-5-YL)OXY]-2,2-DIMETHYL-N-PROPYLPROPANAMIDE

> <CAS>
1093200-92-0

$$$$