12056760
 OpenBabel05082101102D

 37 37  0  0  0  0  0  0  0  0999 V2000
    5.4641   -1.3807    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1193    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3807    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -2.0147    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -3.7467    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -1.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641   -1.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    3.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902    1.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3807    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    2.6581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    1.7071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    2.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    3.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6491    4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.0007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9195    3.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7823    3.9688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    3.8316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2155    4.1285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9013    4.9471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827    4.6329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  3 26  1  0  0  0  0
  4 26  1  0  0  0  0
  5 26  1  0  0  0  0
  6 17  1  0  0  0  0
  6 26  1  0  0  0  0
  9 21  1  0  0  0  0
  9 27  1  0  0  0  0
 10 18  2  0  0  0  0
 11 20  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 20  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 25  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 28  1  0  0  0  0
 22 24  1  0  0  0  0
 22 29  1  0  0  0  0
 23 24  2  0  0  0  0
 23 30  1  0  0  0  0
 24 31  1  0  0  0  0
 25 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
 27 35  1  0  0  0  0
 27 36  1  0  0  0  0
 27 37  1  0  0  0  0
M  CHG  2   2   1  12  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
12056760

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
711

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuaBAAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHwQIQAAACASA0BYzB4MABAKoACBCMHBSCBAgIAAPiBoOCIiMJiKEMRqAMCAswzEIqAeAQAAAAAAAAAAAIAAAAAAAAABAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)-[2-(trifluoromethoxy)phenyl]sulfonyl-azanide

>  <PUBCHEM_IUPAC_CAS_NAME>
sodium;[(3-methoxy-4-methyl-5-oxo-1,2,4-triazol-1-yl)-oxomethyl]-[2-(trifluoromethoxy)phenyl]sulfonylazanide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)-[2-(trifluoromethoxy)phenyl]sulfonylazanide

>  <PUBCHEM_IUPAC_NAME>
sodium;(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)-[2-(trifluoromethoxy)phenyl]sulfonylazanide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;(3-methoxy-4-methyl-5-oxidanylidene-1,2,4-triazol-1-yl)carbonyl-[2-(trifluoromethyloxy)phenyl]sulfonyl-azanide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;(5-keto-3-methoxy-4-methyl-1,2,4-triazole-1-carbonyl)-[2-(trifluoromethoxy)phenyl]sulfonyl-azanide

>  <PUBCHEM_IUPAC_INCHI>
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

>  <PUBCHEM_IUPAC_INCHIKEY>
UOUXAYAIONPXDH-UHFFFAOYSA-M

>  <PUBCHEM_EXACT_MASS>
418.017084

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H10F3N4NaO6S

>  <PUBCHEM_MOLECULAR_WEIGHT>
418.28

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=NN(C1=O)C(=O)[N-]S(=O)(=O)C2=CC=CC=C2OC(F)(F)F)OC.[Na+]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=NN(C1=O)C(=O)[N-]S(=O)(=O)C2=CC=CC=C2OC(F)(F)F)OC.[Na+]

>  <PUBCHEM_CACTVS_TPSA>
115

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.017084

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
27

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_NONSTANDARDBOND>
2  12  7

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
13  15  8
13  20  8
14  20  8
14  21  8
15  21  8
16  17  8
16  19  8
17  22  8
19  23  8
22  24  8
23  24  8

$$$$
