Mrv1652306031609442D          

 28 29  0  0  0  0            999 V2000
    6.3235    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972    0.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178   -2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506    0.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771   -0.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    1.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617   -1.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055   -0.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272    1.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6032    0.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448    1.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071    0.7313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7748   -0.6922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186    0.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163    0.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    2.0258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821    0.7313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602    1.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975    2.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1876    0.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332   -2.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5791    0.0727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425    1.7709    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 15  7  2  0  0  0  0
 16  9  1  0  0  0  0
 16 13  2  0  0  0  0
 17 10  2  0  0  0  0
 17 13  1  0  0  0  0
 18 13  1  4  0  0  0
 18 14  2  0  0  0  0
 19 14  1  0  0  0  0
 20  2  1  0  0  0  0
 20 11  1  0  0  0  0
 20 15  1  0  0  0  0
 21 12  2  0  0  0  0
 22 14  1  0  0  0  0
 25  3  1  0  0  0  0
 25  9  1  0  0  0  0
 26  4  1  0  0  0  0
 26 10  1  0  0  0  0
 27  5  1  0  0  0  0
 27 12  1  0  0  0  0
 28 11  1  0  0  0  0
 28 19  1  0  0  0  0
 28 23  2  0  0  0  0
 28 24  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045841

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)C1=C(N(C)N=C1)S(=O)(=O)NC(O)=NC1=NC(OC)=CC(OC)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N6O7S/c1-5-27-12(21)8-7-15-20(2)11(8)28(23,24)19-14(22)18-13-16-9(25-3)6-10(17-13)26-4/h6-7H,5H2,1-4H3,(H2,16,17,18,19,22)

> <INCHI_KEY>
BGNQYGRXEXDAIQ-UHFFFAOYSA-N

> <FORMULA>
C14H18N6O7S

> <MOLECULAR_WEIGHT>
414.39

> <EXACT_MASS>
414.095768118

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.7156621875713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 5-({[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylate

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
1.3947003498020472

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.846743010879749

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2104886954995142

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3234808933206931

> <JCHEM_POLAR_SURFACE_AREA>
167.11999999999998

> <JCHEM_REFRACTIVITY>
108.76299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 5-{[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]aminosulfonyl}-1-methylpyrazole-4-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Pyrazosulfuron-ethyl

> <CAS>
93697-74-6

$$$$