Mrv0541 09271209232D          
 
 26 27  0  0  0  0            999 V2000
   15.6338  -11.6325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8913  -12.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1900  -11.6325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1900  -10.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8913  -10.3950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6338  -10.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4888  -10.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8913  -12.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250  -10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250   -9.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8825   -9.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1813   -9.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1813  -10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8825  -10.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800  -10.8075    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.7788  -10.3950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0363  -10.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3350  -10.3950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800   -9.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7788   -9.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800   -8.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0575  -11.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0675  -11.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0363  -11.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0363   -9.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875  -10.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  4  7  1  0  0  0  0
 13 15  1  0  0  0  0
  1  2  1  0  0  0  0
 15 16  1  0  0  0  0
  2  8  1  0  0  0  0
 16 17  1  0  0  0  0
  2  3  2  0  0  0  0
 17 18  1  0  0  0  0
  3  4  1  0  0  0  0
 12 19  1  0  0  0  0
  4  5  2  0  0  0  0
 19 20  1  0  0  0  0
  5  6  1  0  0  0  0
 19 21  2  0  0  0  0
  6  1  2  0  0  0  0
 15 22  2  0  0  0  0
 15 23  2  0  0  0  0
  9 10  2  0  0  0  0
 17 24  2  0  0  0  0
 18  6  1  0  0  0  0
 10 11  1  0  0  0  0
 20 25  1  0  0  0  0
 11 12  2  0  0  0  0
  7 26  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3883

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC1=NC(C)=NC(OC)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)

> <INCHI_KEY>
RSMUVYRMZCOLBH-UHFFFAOYSA-N

> <FORMULA>
C14H15N5O6S

> <MOLECULAR_WEIGHT>
381.364

> <EXACT_MASS>
381.074303927

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
36.271935782418424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
2.1133142293333336

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.070264543584376

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4563326507332737

> <JCHEM_PKA_STRONGEST_BASIC>
0.3006387241158782

> <JCHEM_POLAR_SURFACE_AREA>
149.47

> <JCHEM_REFRACTIVITY>
92.38209999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metsulfuron-methyl

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3883

> <NAME>
Metsulfuron-methyl

> <CAS>
74223-64-6

> <SYNONYMS>
Metsulfuron methyl; Metsulfuron methyl ester

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

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