Mrv1652306031606342D          

 24 26  0  0  0  0            999 V2000
   -1.1801    3.2704    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
   -2.4176    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    0.4125    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
    0.0574    1.1270    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
   -2.0051    1.8414    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
   -0.7676    1.1270    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
    4.7079   -1.2375    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
   -2.4176    2.5559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    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
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    2.5559    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
    0.4699    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
 10  3  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 13  9  2  0  0  0  0
 13 12  1  0  0  0  0
 16  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  1  0  0  0  0
 19  5  1  0  0  0  0
 19 12  2  0  0  0  0
 20 10  1  0  0  0  0
 20 15  2  0  0  0  0
 21 11  1  0  0  0  0
 21 15  1  0  0  0  0
 22  1  1  0  0  0  0
 22 13  1  0  0  0  0
 23  8  1  0  0  0  0
 23 14  1  0  0  0  0
 24  7  1  0  0  0  0
 24 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043069

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(Cl)C=CN=C1CSC1=NC2=C(N1)C=C(OC(F)F)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H12ClF2N3O2S/c1-22-13-9(16)4-5-19-12(13)7-24-15-20-10-3-2-8(23-14(17)18)6-11(10)21-15/h2-6,14H,7H2,1H3,(H,20,21)

> <INCHI_KEY>
SEHIARBDRGKABK-UHFFFAOYSA-N

> <FORMULA>
C15H12ClF2N3O2S

> <MOLECULAR_WEIGHT>
371.79

> <EXACT_MASS>
371.0306818

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
34.87819132455566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(4-chloro-3-methoxypyridin-2-yl)methyl]sulfanyl}-6-(difluoromethoxy)-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
4.064370218666666

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.225434822320722

> <JCHEM_PKA_STRONGEST_BASIC>
4.4115275193915044

> <JCHEM_POLAR_SURFACE_AREA>
60.03

> <JCHEM_REFRACTIVITY>
87.0219

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(4-chloro-3-methoxypyridin-2-yl)methyl]sulfanyl}-5-(difluoromethoxy)-3H-1,3-benzodiazole

> <JCHEM_VEBER_RULE>
0

> <NAME>
1H-Benzimidazole, 2-[[(4-chloro-3-methoxy-2-pyridinyl)methyl]thio]-6-(difluoromethoxy)-

> <CAS>
368890-20-4

$$$$