Mrv0541 09271209482D          
 
 33 34  0  0  0  0            999 V2000
   20.2950  -10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2950  -11.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5938  -11.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8513  -11.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8513  -10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5938   -9.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5938   -9.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2950   -8.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8925   -8.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500   -9.9825    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4075   -9.5700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   -9.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -10.6838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7063   -9.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0050   -9.5700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3038   -9.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3038  -10.8075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5613  -11.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600  -10.8075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600   -9.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5613   -9.5700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9963   -9.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500  -11.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7063  -10.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5613  -12.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4575   -9.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3941

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28)

> <INCHI_KEY>
IMEVJVISCHQJRM-UHFFFAOYSA-N

> <FORMULA>
C17H19F3N6O6S

> <MOLECULAR_WEIGHT>
492.43

> <EXACT_MASS>
492.103887675

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
44.18684167783736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[({[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoyl}amino)sulfonyl]-3-methylbenzoate

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
3.816795319333334

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.011210236675659

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4576902704247607

> <JCHEM_PKA_STRONGEST_BASIC>
1.2847617259764303

> <JCHEM_POLAR_SURFACE_AREA>
152.71

> <JCHEM_REFRACTIVITY>
112.62360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triflusulfuron-methyl

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3941

> <NAME>
Triflusulfuron-methyl

> <CAS>
126535-15-7

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

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