Mrv1572004221603572D          

 27 27  0  0  0  0            999 V2000
    3.9972    0.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4565    0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071    1.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272    2.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    6.4152    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1650    5.2882    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400    6.7172    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    2.2178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    3.9402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821    1.4331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    2.7027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.9402    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4425    2.4727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4341    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7841    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7920    0.7657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    4.7652    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  2  0  0  0  0
 17  9  2  0  0  0  0
 18  1  1  0  0  0  0
 18 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19  9  1  0  0  0  0
 19 11  1  0  0  0  0
 19 16  1  0  0  0  0
 20  9  1  0  0  0  0
 21 11  2  0  0  0  0
 24  2  1  0  0  0  0
 24 10  1  0  0  0  0
 25  7  1  0  0  0  0
 25 12  1  0  0  0  0
 26  8  1  0  0  0  0
 17 26  1  4  0  0  0
 26 22  2  0  0  0  0
 26 23  2  0  0  0  0
M  CHG  2  20  -1  27   1
M  END
> <DATABASE_ID>
CHEM017435

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].COC1=NN(C([O-])=NS(=O)(=O)C2=CC=CC=C2OC(F)(F)F)C(=O)N1C

> <INCHI_IDENTIFIER>
InChI=1S/C12H11F3N4O6S.Na/c1-18-10(24-2)16-19(11(18)21)9(20)17-26(22,23)8-6-4-3-5-7(8)25-12(13,14)15;/h3-6H,1-2H3,(H,17,20);/q;+1/p-1

> <INCHI_KEY>
UOUXAYAIONPXDH-UHFFFAOYSA-M

> <FORMULA>
C12H10F3N4NaO6S

> <MOLECULAR_WEIGHT>
418.28

> <EXACT_MASS>
418.017084

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
31.44630992028154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 3-methoxy-4-methyl-5-oxo-N-[2-(trifluoromethoxy)benzenesulfonyl]-4,5-dihydro-1H-1,2,4-triazole-1-carboximidate

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
3.301890500333333

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5345582619997566

> <JCHEM_PKA_STRONGEST_BASIC>
-4.575142747103533

> <JCHEM_POLAR_SURFACE_AREA>
123.93

> <JCHEM_REFRACTIVITY>
85.45559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 3-methoxy-4-methyl-5-oxo-N-[2-(trifluoromethoxy)benzenesulfonyl]-1,2,4-triazole-1-carboximidate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Flucarbazone-sodium

> <CAS>
181274-17-9

> <SYNONYMS>
sodium (3-methoxy-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazole-1-carbonyl)[2-(trifluoromethoxy)benzenesulfonyl]azanide

$$$$