Mrv1652306031606322D          

 19 21  0  0  0  0            999 V2000
   -1.4087    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    3.6664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    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
  7  6  2  0  0  0  0
  9  1  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  4  2  0  0  0  0
 12  5  2  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  2  0  0  0  0
 17 11  1  0  0  0  0
 17 14  2  0  0  0  0
 18 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19  8  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043033

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(Cl)C=CN=C1CSC1=NC2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12ClN3S/c1-9-10(15)6-7-16-13(9)8-19-14-17-11-4-2-3-5-12(11)18-14/h2-7H,8H2,1H3,(H,17,18)

> <INCHI_KEY>
NKBICFMRRCFCFT-UHFFFAOYSA-N

> <FORMULA>
C14H12ClN3S

> <MOLECULAR_WEIGHT>
289.78

> <EXACT_MASS>
289.0440463

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
30.69161855331317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.9663758956666664

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.421213531371881

> <JCHEM_PKA_STRONGEST_BASIC>
4.319097227761121

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
79.12780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

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

> <CAS>
103312-62-5

$$$$