Mrv0541 09261217462D          
 
 23 24  0  0  0  0            999 V2000
   13.8036  -10.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8036  -11.2520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5147  -11.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2676  -11.2520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2676  -10.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5147   -9.9972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0925   -9.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5147  -12.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8036  -12.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9787   -9.9972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7317  -10.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4428   -9.9972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7317  -11.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2793   -9.9972    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.1159   -9.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2793   -9.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2793  -10.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5342  -10.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3708  -10.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7891   -9.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3708   -9.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5342   -9.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1159   -8.5750    0.0000 Cl  0  0  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
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3809

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=NC(NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl)=NC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)

> <INCHI_KEY>
VJYIFXVZLXQVHO-UHFFFAOYSA-N

> <FORMULA>
C12H12ClN5O4S

> <MOLECULAR_WEIGHT>
357.773

> <EXACT_MASS>
357.029852294

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
32.349275122374294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-chlorobenzenesulfonyl)-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
2.622033065666667

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.069034700485943

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4566214555020363

> <JCHEM_PKA_STRONGEST_BASIC>
0.3006350982824073

> <JCHEM_POLAR_SURFACE_AREA>
123.16999999999999

> <JCHEM_REFRACTIVITY>
85.1616

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorsulfuron

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3809

> <NAME>
Chlorsulfuron

> <CAS>
64902-72-3

> <SYNONYMS>
1-((o-Chlorophenyl)sulfonyl)-3-(4-methoxy-6-methyl-s-triazin-2-yl)urea; 1-(2-Chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea; 2-Chloro-N-(((4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino)carbonyl)benzenesulfonamide; 2-Chloro-N-((4-methoxy-6-methyl-1,3,5-triazin-2-yl)aminocarbonyl)-benzenesulfonamide; 2-Chloro-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonamide; 2-Chloro-N-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]benzenesulfonamide; Finesse; Glean; Glean C; Telar; Trilixon; Tuligen; {[(2-Chlorophenyl)sulfonyl]amino}-N-(4-methoxy-6-methyl(1,3,5-triazin-2-yl))carboxamide

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

$$$$