Mrv1652306031607192D          

 26 27  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 15  8  2  0  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  2  0  0  0  0
 17 12  2  0  0  0  0
 17 13  1  0  0  0  0
 18 14  2  0  0  0  0
 19  2  1  0  0  0  0
 19 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20 11  2  0  0  0  0
 21 11  1  0  0  0  0
 22 14  1  0  0  0  0
 25  3  1  0  0  0  0
 25 13  1  0  0  0  0
 26 10  1  0  0  0  0
 18 26  1  4  0  0  0
 26 23  2  0  0  0  0
 26 24  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043832

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=NC(C)=NC(=N1)N(C)C(O)=NS(=O)(=O)C1=CC=CC=C1C(O)=O

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

> <INCHI_KEY>
BQZXUHDXIARLEO-UHFFFAOYSA-N

> <FORMULA>
C14H15N5O6S

> <MOLECULAR_WEIGHT>
381.36

> <EXACT_MASS>
381.074304397

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
35.370346097551405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-N-methyl-(C-hydroxycarbonimidoyl)amino]sulfonyl}benzoic acid

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
2.4496690707123436

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.877813523198791

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.036782384814625

> <JCHEM_PKA_STRONGEST_BASIC>
0.7444352032052574

> <JCHEM_POLAR_SURFACE_AREA>
155.17

> <JCHEM_REFRACTIVITY>
92.16949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-N-methyl-(C-hydroxycarbonimidoyl)aminosulfonyl]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tribenuron

> <CAS>
106040-48-6

$$$$