Mrv1652306031607212D          

 31 32  0  0  0  0            999 V2000
   -4.2868    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    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
    2.8579    5.7750    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
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    6.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    6.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 15  1  0  0  0  0
 19  8  2  0  0  0  0
 19 11  1  0  0  0  0
 20  9  1  0  0  0  0
 20 13  2  0  0  0  0
 21 10  2  0  0  0  0
 21 13  1  0  0  0  0
 22 13  1  4  0  0  0
 22 14  2  0  0  0  0
 23 14  1  0  0  0  0
 24 12  2  0  0  0  0
 25 14  1  0  0  0  0
 28  1  1  0  0  0  0
 28  9  1  0  0  0  0
 29  2  1  0  0  0  0
 29 10  1  0  0  0  0
 30  3  1  0  0  0  0
 30 12  1  0  0  0  0
 31 11  1  0  0  0  0
 31 23  1  0  0  0  0
 31 26  2  0  0  0  0
 31 27  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043852

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C1=C(N=C(C=C1)C(F)(F)F)S(=O)(=O)NC(O)=NC1=NC(OC)=CC(OC)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14F3N5O7S/c1-28-9-6-10(29-2)21-13(20-9)22-14(25)23-31(26,27)11-7(12(24)30-3)4-5-8(19-11)15(16,17)18/h4-6H,1-3H3,(H2,20,21,22,23,25)

> <INCHI_KEY>
DTVOKYWXACGVGO-UHFFFAOYSA-N

> <FORMULA>
C15H14F3N5O7S

> <MOLECULAR_WEIGHT>
465.36

> <EXACT_MASS>
465.056603474

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.70516882630824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-({[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-6-(trifluoromethyl)pyridine-3-carboxylate

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
3.375849604333333

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.6599895009818395

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7583326128379175

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2131168817932352

> <JCHEM_POLAR_SURFACE_AREA>
162.18999999999997

> <JCHEM_REFRACTIVITY>
99.61599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-{[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]aminosulfonyl}-6-(trifluoromethyl)pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Flupyrsulfuron-methyl

> <CAS>
144740-53-4

$$$$