Mrv0541 09271209462D          
 
 26 27  0  0  0  0            999 V2000
   15.6750  -10.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750  -11.2612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9325  -11.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2312  -11.2612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2312  -10.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9325  -10.0237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250   -9.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250  -10.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9237  -10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9237   -8.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2225   -9.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2225  -10.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5212  -10.4362    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.7787  -10.0237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800   -8.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0987  -11.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9437  -11.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0775  -10.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3762  -10.0237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5300  -10.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0775  -11.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7787   -9.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0775   -8.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3762   -9.1987    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.9325  -12.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875  -10.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 11  1  0  0  0  0
  2  3  1  0  0  0  0
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  3  4  2  0  0  0  0
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  7  8  2  0  0  0  0
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  8  9  1  0  0  0  0
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  9 12  2  0  0  0  0
  5 20  1  0  0  0  0
 11 10  2  0  0  0  0
 10  7  1  0  0  0  0
  4  5  1  0  0  0  0
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  5  6  2  0  0  0  0
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  6  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3936

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=NC(NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl)=NC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21)

> <INCHI_KEY>
XOPFESVZMSQIKC-UHFFFAOYSA-N

> <FORMULA>
C14H16ClN5O5S

> <MOLECULAR_WEIGHT>
401.825

> <EXACT_MASS>
401.056067044

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
38.09965980267681

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-(2-chloroethoxy)benzenesulfonyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
2.549445342333333

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.06692901000698

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4332658204553663

> <JCHEM_PKA_STRONGEST_BASIC>
0.3006115159623617

> <JCHEM_POLAR_SURFACE_AREA>
132.4

> <JCHEM_REFRACTIVITY>
96.16329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triasulfuron

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3936

> <NAME>
Triasulfuron

> <CAS>
82097-50-5

> <SYNONYMS>
1-[2-(2-Chloroethoxy)phenylsulfonyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea; 2-(2-Chloroethoxy)-N-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl}benzenesulfonamide; Logran

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

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