Mrv1652306031609312D          

 30 31  0  0  0  0            999 V2000
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    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
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 18  7  2  0  0  0  0
 18 10  1  0  0  0  0
 19  8  1  0  0  0  0
 19 12  2  0  0  0  0
 20  9  2  0  0  0  0
 20 12  1  0  0  0  0
 21 12  1  4  0  0  0
 21 13  2  0  0  0  0
 22 13  1  0  0  0  0
 23 11  2  0  0  0  0
 24 11  1  0  0  0  0
 25 13  1  0  0  0  0
 28  1  1  0  0  0  0
 28  8  1  0  0  0  0
 29  2  1  0  0  0  0
 29  9  1  0  0  0  0
 30 10  1  0  0  0  0
 30 22  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045627

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(OC)=NC(N=C(O)NS(=O)(=O)C2=C(C=CC(=N2)C(F)(F)F)C(O)=O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12F3N5O7S/c1-28-8-5-9(29-2)20-12(19-8)21-13(25)22-30(26,27)10-6(11(23)24)3-4-7(18-10)14(15,16)17/h3-5H,1-2H3,(H,23,24)(H2,19,20,21,22,25)

> <INCHI_KEY>
HCNBYBFTNHEQQJ-UHFFFAOYSA-N

> <FORMULA>
C14H12F3N5O7S

> <MOLECULAR_WEIGHT>
451.33

> <EXACT_MASS>
451.040953409

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
36.46426579249834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
3.0299555483333336

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4938869397179

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6881762285643194

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2161791631861147

> <JCHEM_POLAR_SURFACE_AREA>
173.18999999999997

> <JCHEM_REFRACTIVITY>
94.84689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.33e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Flupyrsulfuron

> <CAS>
150315-10-9

$$$$