Mrv0541 09261217422D          
 
 28 29  0  0  0  0            999 V2000
   21.0375  -10.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   -9.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2950   -9.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2950  -10.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5937  -10.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5937   -9.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8512   -9.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8512  -10.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500  -10.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500   -9.6112    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4487   -9.1987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4075  -10.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7062  -10.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7062   -9.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0050   -9.1575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3037  -10.3950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3037   -9.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6025   -9.1575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600   -9.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600  -10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5612  -10.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8512  -11.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1587   -9.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4162   -9.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5612  -11.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8187  -12.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8925  -10.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4487  -10.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  9  8  1  0  0  0  0
  8  5  1  0  0  0  0
  5  4  2  0  0  0  0
  4  1  1  0  0  0  0
 16 17  1  0  0  0  0
 17 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 16  2  0  0  0  0
  8 22  2  0  0  0  0
  1  2  2  0  0  0  0
 19 23  1  0  0  0  0
 10 11  1  0  0  0  0
 23 24  1  0  0  0  0
 11 14  1  0  0  0  0
 21 25  1  0  0  0  0
 12  9  1  0  0  0  0
 25 26  1  0  0  0  0
  2  3  1  0  0  0  0
 10 27  2  0  0  0  0
  3  6  2  0  0  0  0
 10 28  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4478

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)C1=CC=CC=C1CS(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22)

> <INCHI_KEY>
XMQFTWRPUQYINF-UHFFFAOYSA-N

> <FORMULA>
C16H18N4O7S

> <MOLECULAR_WEIGHT>
410.402

> <EXACT_MASS>
410.08961964

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
39.11282937471055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)methyl]benzoate

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.6789939449155964

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.222456555765973

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.287198609982455

> <JCHEM_PKA_STRONGEST_BASIC>
1.6728914316815555

> <JCHEM_POLAR_SURFACE_AREA>
145.81

> <JCHEM_REFRACTIVITY>
99.69

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bensulfuron-methyl (PH7)

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4478

> <NAME>
Bensulfuron-methyl

> <CAS>
83055-99-6

> <SYNONYMS>
Bensulfuron methyl; Methyl bensulfuron

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

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