Mrv1572004221605152D          

 21 23  0  0  0  0            999 V2000
    5.4223   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    2.5559    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
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    1.8414    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
    0.0574    1.1270    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
   -0.7676    1.1270    0.0000 N   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
    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  2  2  0  0  0  0
  4  2  1  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
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  2  0  0  0  0
 16 10  1  4  0  0  0
 16 14  2  0  0  0  0
 17 12  1  0  0  0  0
 17 15  2  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 14  1  0  0  0  0
 20  1  1  0  0  0  0
 20 11  1  0  0  0  0
 21 13  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018896

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC2=C(C=C1)N=C(NC(O)=NC1=CC=CC=C1)S2

> <INCHI_IDENTIFIER>
InChI=1S/C15H13N3O2S/c1-20-11-7-8-12-13(9-11)21-15(17-12)18-14(19)16-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)

> <INCHI_KEY>
JHBWYQRKOUBPCA-UHFFFAOYSA-N

> <FORMULA>
C15H13N3O2S

> <MOLECULAR_WEIGHT>
299.35

> <EXACT_MASS>
299.072847845

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
31.160323983197063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-phenylcarbamimidic acid

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.40041943394128

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.174527115951744

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.283333270211608

> <JCHEM_PKA_STRONGEST_BASIC>
30.383458178426395

> <JCHEM_POLAR_SURFACE_AREA>
66.74000000000001

> <JCHEM_REFRACTIVITY>
83.8151

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
frentizole

> <JCHEM_VEBER_RULE>
0

> <NAME>
Frentizole

> <CAS>
26130-02-9

$$$$