Mrv1572001261617392D          

 18 19  0  0  0  0            999 V2000
    6.8513   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  4  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
 16  2  1  0  0  0  0
 16 12  1  0  0  0  0
 17  6  1  0  0  0  0
 17  8  1  0  0  0  0
 18 10  1  0  0  0  0
 18 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018804

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCOC1=CC2=C(C=C1)N=C(S2)N=C(O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O3S/c1-3-6-17-8-4-5-9-10(7-8)18-11(13-9)14-12(15)16-2/h4-5,7H,3,6H2,1-2H3,(H,13,14,15)

> <INCHI_KEY>
HLLICFJUWSZHRJ-UHFFFAOYSA-N

> <FORMULA>
C12H14N2O3S

> <MOLECULAR_WEIGHT>
266.32

> <EXACT_MASS>
266.072513493

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
28.130795851567132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(6-propoxy-1,3-benzothiazol-2-yl)methoxycarboximidic acid

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
4.070772361333333

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.960846328795205

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5309415189470771

> <JCHEM_POLAR_SURFACE_AREA>
63.94000000000001

> <JCHEM_REFRACTIVITY>
69.84839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Tiox

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tioxidazole

> <CAS>
61570-90-9

$$$$