Mrv0541 02241214252D          

 29 31  0  0  0  0            999 V2000
   -2.2115    1.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115    0.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979   -0.0907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857    0.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857    1.1467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979    1.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264   -0.0907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6413    0.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979    2.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710    2.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709   -0.0907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -0.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324   -1.3418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466   -1.4189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474   -0.9294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474   -0.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474   -1.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723   -0.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562   -1.5990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413   -1.3459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413   -0.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562   -0.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992   -2.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019    0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0927    1.1839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019    1.8561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113    1.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113    0.7796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459    2.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009550

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=C(C=NN2C)C2=NN(C)N=N2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N10O5S/c1-22-11(7(6-14-22)10-18-21-23(2)19-10)29(25,26)20-13(24)17-12-15-8(27-3)5-9(16-12)28-4/h5-6H,1-4H3,(H2,15,16,17,20,24)

> <INCHI_KEY>
MAHPNPYYQAIOJN-UHFFFAOYSA-N

> <FORMULA>
C13H16N10O5S

> <MOLECULAR_WEIGHT>
424.395

> <EXACT_MASS>
424.102584362

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
38.87810486862731

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4,6-dimethoxypyrimidin-2-yl)-3-{[1-methyl-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-5-yl]sulfonyl}urea

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
0.7109616833333328

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.107957938566287

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.044932511669275

> <JCHEM_PKA_STRONGEST_BASIC>
1.6872728666361634

> <JCHEM_POLAR_SURFACE_AREA>
180.92999999999995

> <JCHEM_REFRACTIVITY>
133.81220000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azimsulfuron

> <JCHEM_VEBER_RULE>
0

> <NAME>
Azimsulfuron

> <CAS>
120162-55-2

$$$$