Mrv1572004191602192D          

 22 24  0  0  0  0            999 V2000
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -4.1250    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
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    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
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    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
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  1  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 12  2  0  0  0  0
 17 15  1  0  0  0  0
 18 14  2  0  0  0  0
 19  2  1  0  0  0  0
 19 11  1  0  0  0  0
 20  3  1  0  0  0  0
 20 12  1  0  0  0  0
 21  8  1  0  0  0  0
 21 14  1  0  0  0  0
 22 10  1  0  0  0  0
 22 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008282

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(OC)=NC(SC2=CC=CC3=C2C(=O)OC3C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N2O4S/c1-8-9-5-4-6-10(13(9)14(18)21-8)22-15-16-11(19-2)7-12(17-15)20-3/h4-8H,1-3H3

> <INCHI_KEY>
RRKHIAYNPVQKEF-UHFFFAOYSA-N

> <FORMULA>
C15H14N2O4S

> <MOLECULAR_WEIGHT>
318.35

> <EXACT_MASS>
318.067428113

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
31.306354283470046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(4,6-dimethoxypyrimidin-2-yl)sulfanyl]-3-methyl-1,3-dihydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.762122760333333

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.537737206679036

> <JCHEM_PKA_STRONGEST_BASIC>
0.7315938542752621

> <JCHEM_POLAR_SURFACE_AREA>
70.54

> <JCHEM_REFRACTIVITY>
83.9045

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(4,6-dimethoxypyrimidin-2-yl)sulfanyl]-3-methyl-3H-2-benzofuran-1-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Pyriftalid

> <CAS>
135186-78-6

$$$$