23700178
  -OEChem-04192414552D

 37 37  0     0  0  0  0  0  0999 V2000
    3.7320   -6.1830    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6830    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1830    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.1962    5.8170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    6.1830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    4.4510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -0.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6830    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 23  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  5 28  1  0  0  0  0
  6 28  1  0  0  0  0
  7 28  1  0  0  0  0
  8 20  1  0  0  0  0
  8 28  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 33  1  0  0  0  0
 25 27  2  0  0  0  0
 25 36  1  0  0  0  0
 26 27  1  0  0  0  0
 26 37  1  0  0  0  0
M  CHG  2   4   1  12  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23700178

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
651

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OaBEEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwZAQAABrAaF2DCwBoAABAKIAiFSEHCCCAAkJQQIiAEGDugMJjKFtxuAMSBkwBEIr5eYyACOIgAAAABBAABEAAAAAIIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;(4-bromo-2-chloro-benzoyl)-[(E)-2-[4-(trifluoromethoxy)phenyl]vinyl]sulfonyl-azanide

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;[(4-bromo-2-chlorophenyl)-oxomethyl]-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]sulfonylazanide

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;(4-bromo-2-chlorobenzoyl)-[(<I>E</I>)-2-[4-(trifluoromethoxy)phenyl]ethenyl]sulfonylazanide

> <PUBCHEM_IUPAC_NAME>
sodium;(4-bromo-2-chlorobenzoyl)-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]sulfonylazanide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;(4-bromanyl-2-chloranyl-phenyl)carbonyl-[(E)-2-[4-(trifluoromethyloxy)phenyl]ethenyl]sulfonyl-azanide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;(4-bromo-2-chloro-benzoyl)-[(E)-2-[4-(trifluoromethoxy)phenyl]vinyl]sulfonyl-azanide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H10BrClF3NO4S.Na/c17-11-3-6-13(14(18)9-11)15(23)22-27(24,25)8-7-10-1-4-12(5-2-10)26-16(19,20)21;/h1-9H,(H,22,23);/q;+1/p-1/b8-7+;

> <PUBCHEM_IUPAC_INCHIKEY>
RSVIWVCGHBNNCS-USRGLUTNSA-M

> <PUBCHEM_EXACT_MASS>
504.89740

> <PUBCHEM_MOLECULAR_FORMULA>
C16H9BrClF3NNaO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
506.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C=CS(=O)(=O)[N-]C(=O)C2=C(C=C(C=C2)Br)Cl)OC(F)(F)F.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1/C=C/S(=O)(=O)[N-]C(=O)C2=C(C=C(C=C2)Br)Cl)OC(F)(F)F.[Na+]

> <PUBCHEM_CACTVS_TPSA>
69.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
504.89740

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
4  12  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  18  8
13  19  8
14  23  8
14  24  8
18  21  8
19  22  8
20  21  8
20  22  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$