Mrv1652306031607192D          

 29 31  0  0  0  0            999 V2000
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    3.6664    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413    2.8414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413    4.4914    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337    3.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233    2.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982    1.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337    2.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 11 10  1  0  0  0  0
 14  7  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 18  5  1  0  0  0  0
 18 11  2  0  0  0  0
 19  8  2  0  0  0  0
 19 13  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  2  0  0  0  0
 21 12  1  0  0  0  0
 22 12  2  0  0  0  0
 23  9  1  0  0  0  0
 23 13  1  0  0  0  0
 23 21  1  0  0  0  0
 26  1  1  0  0  0  0
 26  8  1  0  0  0  0
 27  2  1  0  0  0  0
 27  9  1  0  0  0  0
 28  3  1  0  0  0  0
 28 11  1  0  0  0  0
 29 10  1  0  0  0  0
 22 29  1  4  0  0  0
 29 24  2  0  0  0  0
 29 25  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043831

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=NC2=NC(NN2C(OC)=C1)=NS(=O)(=O)C1=C(C=CN=C1OC)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C14H13F3N6O5S/c1-26-8-6-9(27-2)23-13(19-8)20-12(21-23)22-29(24,25)10-7(14(15,16)17)4-5-18-11(10)28-3/h4-6H,1-3H3,(H,21,22)

> <INCHI_KEY>
GLBLPMUBLHYFCW-UHFFFAOYSA-N

> <FORMULA>
C14H13F3N6O5S

> <MOLECULAR_WEIGHT>
434.35

> <EXACT_MASS>
434.062023206

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
37.02169334802147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{5,7-dimethoxy-1H,2H-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylidene}-2-methoxy-4-(trifluoromethyl)pyridine-3-sulfonamide

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.040599801333334

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6477187879568187

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7447033258891875

> <JCHEM_POLAR_SURFACE_AREA>
127.07000000000001

> <JCHEM_REFRACTIVITY>
112.35300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{5,7-dimethoxy-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylidene}-2-methoxy-4-(trifluoromethyl)pyridine-3-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Pyroxsulam

> <CAS>
422556-08-9

$$$$