Mrv1652306031608292D          

 22 24  0  0  1  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
    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
   -2.6462    2.9519    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
   -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
   -3.0587    3.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    3.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    4.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 S   0  0  2  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  1  0  0  0  0
  9  1  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  6  2  0  0  0  0
 13  9  1  0  0  0  0
 15  7  2  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 16 14  2  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  2  0  0  0  0
 22  8  1  6  0  0  0
 22 14  1  0  0  0  0
 22 21  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044694

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(C[S@@](=O)C2=NC3=CC=CC=C3N2)N=CC=C1N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N4O3S/c1-9-12(15-7-6-13(9)18(19)20)8-22(21)14-16-10-4-2-3-5-11(10)17-14/h2-7H,8H2,1H3,(H,16,17)/t22-/m1/s1

> <INCHI_KEY>
PSPWSLJRXBXEMQ-JOCHJYFZSA-N

> <FORMULA>
C14H12N4O3S

> <MOLECULAR_WEIGHT>
316.34

> <EXACT_MASS>
316.063011436

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
31.494809604323365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(R)-(3-methyl-4-nitropyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
2.175414454666667

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.245300522546586

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.346390382385383

> <JCHEM_PKA_STRONGEST_BASIC>
1.1446473417682004

> <JCHEM_POLAR_SURFACE_AREA>
104.45999999999998

> <JCHEM_REFRACTIVITY>
83.01939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(R)-(3-methyl-4-nitropyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole

> <JCHEM_VEBER_RULE>
0

> <NAME>
(R)-2-{[(3-methyl-4-nitropyridine-2-yl)methyl]sulfinyl}-1H-benzimidazole

> <CAS>
853950-77-3

$$$$