Mrv1652306031607222D          

 27 28  0  0  0  0            999 V2000
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    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
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    7.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    6.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  2  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
 18 14  1  4  0  0  0
 18 15  2  0  0  0  0
 19 15  1  0  0  0  0
 20 15  1  0  0  0  0
 23  2  1  0  0  0  0
 23 12  1  0  0  0  0
 24  3  1  0  0  0  0
 24 13  1  0  0  0  0
 25  4  1  0  0  0  0
 25 10  1  0  0  0  0
 26 11  1  0  0  0  0
 27 19  1  0  0  0  0
 27 21  2  0  0  0  0
 27 22  2  0  0  0  0
 27 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043856

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC1=CC=CC=C1OS(=O)(=O)NC(O)=NC1=NC(OC)=CC(OC)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N4O7S/c1-4-25-10-7-5-6-8-11(10)26-27(21,22)19-15(20)18-14-16-12(23-2)9-13(17-14)24-3/h5-9H,4H2,1-3H3,(H2,16,17,18,19,20)

> <INCHI_KEY>
UWVKRNOCDUPIDM-UHFFFAOYSA-N

> <FORMULA>
C15H18N4O7S

> <MOLECULAR_WEIGHT>
398.39

> <EXACT_MASS>
398.08962011

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.88425477049351

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2-ethoxyphenoxy)sulfonyl]-4,6-dimethoxypyrimidine-2-carbamimidic acid

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.9712400343333334

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.98955787553459

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.191512000429733

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2161704340022936

> <JCHEM_POLAR_SURFACE_AREA>
141.45999999999998

> <JCHEM_REFRACTIVITY>
96.3944

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-ethoxyphenoxysulfonyl)-4,6-dimethoxypyrimidine-2-carbamimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ethoxysulfuron

> <CAS>
126801-58-9

$$$$