Mrv1652306031607182D          

 25 26  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
    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
    2.1434   -1.2375    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
    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
    2.1434   -0.4125    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
    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
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 14  7  2  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  2  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  4  0  0  0
 17 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18 12  2  0  0  0  0
 19 10  2  0  0  0  0
 20 10  1  0  0  0  0
 21 12  1  0  0  0  0
 24  2  1  0  0  0  0
 24 13  1  0  0  0  0
 25  9  1  0  0  0  0
 18 25  1  4  0  0  0
 25 22  2  0  0  0  0
 25 23  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043819

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N5O6S/c1-7-14-11(17-13(15-7)24-2)16-12(21)18-25(22,23)9-6-4-3-5-8(9)10(19)20/h3-6H,1-2H3,(H,19,20)(H2,14,15,16,17,18,21)

> <INCHI_KEY>
UWHURBUBIHUHSU-UHFFFAOYSA-N

> <FORMULA>
C13H13N5O6S

> <MOLECULAR_WEIGHT>
367.34

> <EXACT_MASS>
367.058654333

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
33.34183207774606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
0.4884981283333331

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.8642486765301856

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9434493222424827

> <JCHEM_PKA_STRONGEST_BASIC>
-0.790349155913021

> <JCHEM_POLAR_SURFACE_AREA>
162.36999999999998

> <JCHEM_REFRACTIVITY>
84.57459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.05e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Metsulfuron

> <CAS>
79510-48-8

$$$$