Mrv1902 03111922412D          

 18 19  0  0  0  0            999 V2000
    1.0557    0.9694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6031   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557   -0.3655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3011    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0156   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0156    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11472

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCOC1=CC=C2N=C(NC(=O)OC)SC2=C1

> <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>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
28.249428756421516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-(6-propoxy-1,3-benzothiazol-2-yl)carbamate

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
3.3763823576666665

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.105300652496034

> <JCHEM_PKA_STRONGEST_BASIC>
1.3618126053855821

> <JCHEM_POLAR_SURFACE_AREA>
60.45

> <JCHEM_REFRACTIVITY>
68.82440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14S,17R)-10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-14-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11472

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Tioxidazole

> <SYNONYMS>
Tioxidazol; Tioxidazole; Tioxidazolum

> <INTERNATIONAL_BRANDS>
Tiox (Veterinary)

$$$$