Mrv1572004191602152D          

 23 24  0  0  0  0            999 V2000
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  2  0  0  0  0
 14 12  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18  3  1  0  0  0  0
 18 13  1  0  0  0  0
 19 15  2  0  0  0  0
 19 16  1  0  0  0  0
 20  4  1  0  0  0  0
 20 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21  5  1  0  0  0  0
 21 16  1  0  0  0  0
 22 14  1  0  0  0  0
 22 17  1  0  0  0  0
 23 17  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008124

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=CC(=N1)N(C)C(=S)OC1=CC=CC(=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2O2S/c1-18(2,3)13-8-6-9-14(12-13)22-17(23)20(4)15-10-7-11-16(19-15)21-5/h6-12H,1-5H3

> <INCHI_KEY>
VTRWMTJQBQJKQH-UHFFFAOYSA-N

> <FORMULA>
C18H22N2O2S

> <MOLECULAR_WEIGHT>
330.45

> <EXACT_MASS>
330.14019913

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.47119700634179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-tert-butylphenoxy)-N-(6-methoxypyridin-2-yl)-N-methylmethanethioamide

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
5.600769058999999

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.4879401186552712

> <JCHEM_POLAR_SURFACE_AREA>
34.59

> <JCHEM_REFRACTIVITY>
97.02820000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyributicarb

> <JCHEM_VEBER_RULE>
1

> <NAME>
Pyributicarb

> <CAS>
88678-67-5

$$$$