Mrv0541 09271209352D          
 
 28 29  0  0  0  0            999 V2000
   15.6338  -10.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6338  -11.3438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8913  -11.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1900  -11.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1900  -10.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8913  -10.1063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250   -9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250  -10.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8825  -10.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8825   -8.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1813   -9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1813  -10.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800  -10.5188    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -10.1063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800   -8.8688    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.0575  -11.0963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9025  -11.0963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0363  -10.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3350  -10.1063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4888  -10.1063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875  -10.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8913  -12.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1900  -12.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0363  -11.3438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1813   -8.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375   -9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0363   -8.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9025   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 11  1  0  0  0  0
  2  3  1  0  0  0  0
 13 16  2  0  0  0  0
  3  4  2  0  0  0  0
 13 17  2  0  0  0  0
  7  8  2  0  0  0  0
 14 18  1  0  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
 19  1  1  0  0  0  0
  9 12  2  0  0  0  0
  5 20  1  0  0  0  0
 11 10  2  0  0  0  0
 20 21  1  0  0  0  0
 10  7  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
 22 23  1  0  0  0  0
  5  6  2  0  0  0  0
 18 24  2  0  0  0  0
  6  1  1  0  0  0  0
 15 25  2  0  0  0  0
 15 26  1  0  0  0  0
  1  2  2  0  0  0  0
 26 27  1  0  0  0  0
 11 12  1  0  0  0  0
 15 28  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4535

> <DATABASE_NAME>
t3db

> <SMILES>
CCS(=O)(=O)C1=CC=CN=C1S(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)

> <INCHI_KEY>
MEFOUWRMVYJCQC-UHFFFAOYSA-N

> <FORMULA>
C14H17N5O7S2

> <MOLECULAR_WEIGHT>
431.444

> <EXACT_MASS>
431.056939303

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
40.04583096631429

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4,6-dimethoxypyrimidin-2-yl)-3-{[3-(ethanesulfonyl)pyridin-2-yl]sulfonyl}urea

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.8305228773333331

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.100785141510695

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.948211294189844

> <JCHEM_PKA_STRONGEST_BASIC>
1.6850506602246815

> <JCHEM_POLAR_SURFACE_AREA>
166.54

> <JCHEM_REFRACTIVITY>
99.90309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rimsulfuron

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4535

> <NAME>
Rimsulfuron

> <CAS>
122931-48-0

> <SYNONYMS>
1-(4,6-dimethoxypyrimidin-2-yl)-3-(3-ethylsulfonyl-2-pyridylsulfonyl)urea, N-[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]-3-(ethylsulfonyl)-2-pyridinesulfonamide

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

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