Mrv1652306031607222D          

 28 29  0  0  0  0            999 V2000
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    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
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5408   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 11 10  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  2  0  0  0  0
 18 12  1  0  0  0  0
 18 15  2  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 13  2  0  0  0  0
 21 13  1  0  0  0  0
 24  1  1  0  0  0  0
 24  8  1  0  0  0  0
 25  2  1  0  0  0  0
 25 14  1  0  0  0  0
 26  3  1  0  0  0  0
 26 15  1  0  0  0  0
 27  9  1  0  0  0  0
 27 10  1  0  0  0  0
 28 11  1  0  0  0  0
 20 28  1  4  0  0  0
 28 22  2  0  0  0  0
 28 23  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043858

> <DATABASE_NAME>
chemdb

> <SMILES>
COCCOC1=CC=CC=C1S(=O)(=O)N=C(O)N=C1N=C(NC(OC)=N1)OC

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N5O7S/c1-24-8-9-27-10-6-4-5-7-11(10)28(22,23)20-13(21)16-12-17-14(25-2)19-15(18-12)26-3/h4-7H,8-9H2,1-3H3,(H2,16,17,18,19,20,21)

> <INCHI_KEY>
WMLPCIHUFDKWJU-UHFFFAOYSA-N

> <FORMULA>
C15H19N5O7S

> <MOLECULAR_WEIGHT>
413.41

> <EXACT_MASS>
413.100519146

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
39.24219853927087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4,6-dimethoxy-2,5-dihydro-1,3,5-triazin-2-ylidene)-N'-[2-(2-methoxyethoxy)benzenesulfonyl]carbamimidic acid

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
1.2124929156666664

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.905134329445872

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.624929340904402

> <JCHEM_PKA_STRONGEST_BASIC>
-1.364474744357353

> <JCHEM_POLAR_SURFACE_AREA>
152.76

> <JCHEM_REFRACTIVITY>
96.7176

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4,6-dimethoxy-5H-1,3,5-triazin-2-ylidene)-N'-[2-(2-methoxyethoxy)benzenesulfonyl]carbamimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cinosulfuron

> <CAS>
94593-91-6

$$$$