Mrv0541 04251301072D          

 30 30  0  0  0  0            999 V2000
   -1.2438   -0.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4188   -0.6970    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4188   -1.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956   -1.9345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956   -2.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4188   -3.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333   -2.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333   -1.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478   -1.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622   -1.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767   -1.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9912   -1.1095    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6892   -2.2365    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642   -0.8075    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4188    0.1280    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.2956    0.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956    1.3655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101    1.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101    2.6030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246    3.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246    3.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391    4.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391    2.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391    1.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    1.3655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    0.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246    1.3655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101    0.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062   -0.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3928    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 18 27  1  0  0  0  0
 16 28  2  0  0  0  0
  2 29  2  0  0  0  0
M  CHG  2  15  -1  30   1
M  END
> <DATABASE_ID>
T3D3940

> <DATABASE_NAME>
t3db

> <SMILES>
[Na+].COC1=CC(OC)=NC(NC(=O)[N-]S(=O)(=O)C2=NC=CC=C2OCC(F)(F)F)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14F3N5O6S.Na/c1-26-9-6-10(27-2)20-12(19-9)21-13(23)22-29(24,25)11-8(4-3-5-18-11)28-7-14(15,16)17;/h3-6H,7H2,1-2H3,(H2,19,20,21,22,23);/q;+1/p-1

> <INCHI_KEY>
UFEIWEXHHOXPGP-UHFFFAOYSA-M

> <FORMULA>
C14H13F3N5NaO6S

> <MOLECULAR_WEIGHT>
459.333

> <EXACT_MASS>
459.043633153

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
35.271984330797984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium [(4,6-dimethoxypyrimidin-2-yl)carbamoyl]({[3-(2,2,2-trifluoroethoxy)pyridin-2-yl]sulfonyl})azanide

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.278642134

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.09874627689846

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9475330990073125

> <JCHEM_PKA_STRONGEST_BASIC>
1.685093707513826

> <JCHEM_POLAR_SURFACE_AREA>
138.83

> <JCHEM_REFRACTIVITY>
92.34719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium [(4,6-dimethoxypyrimidin-2-yl)carbamoyl][3-(2,2,2-trifluoroethoxy)pyridin-2-ylsulfonyl]azanide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3940

> <NAME>
Trifloxysulfuron-sodium

> <CAS>
199119-58-9

> <TYPES>
Organic Compound; Pesticide; Amine; Organofluoride; Ether; Amide; Herbicide; Synthetic Compound

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