Mrv1652306031607352D          

 23 23  0  0  0  0            999 V2000
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    1.4289   -0.0000    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
   -0.7145   -1.2375    0.0000 C   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
    0.7145   -0.4125    0.0000 N   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
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -1.9520    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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  4  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14  1  1  0  0  0  0
 15  9  1  0  0  0  0
 20  2  1  0  0  0  0
 20  6  1  0  0  0  0
 21  3  1  0  0  0  0
 21  7  1  0  0  0  0
 22  4  1  0  0  0  0
 22 14  1  0  0  0  0
 22 16  2  0  0  0  0
 22 17  2  0  0  0  0
 23 13  1  0  0  0  0
 23 14  1  0  0  0  0
 23 18  2  0  0  0  0
 23 19  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044030

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(OC)=NC(N=C(O)NS(=O)(=O)N(C)S(C)(=O)=O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15)

> <INCHI_KEY>
CTTHWASMBLQOFR-UHFFFAOYSA-N

> <FORMULA>
C9H15N5O7S2

> <MOLECULAR_WEIGHT>
369.37

> <EXACT_MASS>
369.041290191

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
32.59802687862351

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-({[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-S-methylmethanesulfonamido

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
-0.13136858966666692

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.784919707219119

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1512927490958926

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8832248970910074

> <JCHEM_POLAR_SURFACE_AREA>
160.37999999999997

> <JCHEM_REFRACTIVITY>
80.52169999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amidosulfuron

> <JCHEM_VEBER_RULE>
0

> <NAME>
Amidosulfuron

> <CAS>
120923-37-7

$$$$