Mrv1652306031607182D          

 27 28  0  0  0  0            999 V2000
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9732    1.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 13  7  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 17  5  2  0  0  0  0
 17 10  1  0  0  0  0
 18  8  1  0  0  0  0
 18 11  2  0  0  0  0
 19  9  2  0  0  0  0
 19 11  1  0  0  0  0
 20 11  1  4  0  0  0
 20 12  2  0  0  0  0
 21 12  1  0  0  0  0
 22 12  1  0  0  0  0
 25  1  1  0  0  0  0
 25  8  1  0  0  0  0
 26  2  1  0  0  0  0
 26  9  1  0  0  0  0
 27 10  1  0  0  0  0
 27 21  1  0  0  0  0
 27 23  2  0  0  0  0
 27 24  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043814

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22)

> <INCHI_KEY>
HWATZEJQIXKWQS-UHFFFAOYSA-N

> <FORMULA>
C13H12F3N5O5S

> <MOLECULAR_WEIGHT>
407.32

> <EXACT_MASS>
407.051124169

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
33.227224562102805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-(4,6-dimethoxypyrimidin-2-yl)-N-{[3-(trifluoromethyl)pyridin-2-yl]sulfonyl}carbamimidic acid

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
2.986522314666666

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.408604593134967

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7406330084425301

> <JCHEM_PKA_STRONGEST_BASIC>
-1.098538749731396

> <JCHEM_POLAR_SURFACE_AREA>
135.89000000000001

> <JCHEM_REFRACTIVITY>
87.96269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-(4,6-dimethoxypyrimidin-2-yl)-N-[3-(trifluoromethyl)pyridin-2-ylsulfonyl]carbamimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Flazasulfuron

> <CAS>
104040-78-0

$$$$