69116992
  -OEChem-04242421422D

 37 38  0     0  0  0  0  0  0999 V2000
    2.0000   -3.1830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.1830    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
    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  0  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
    6.3301    2.3170    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
    5.4641    3.8170    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
    4.5981    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
    5.1350   -1.9930    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
    4.0611    2.0070    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
    4.0611    3.6270    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
    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 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5 27  1  0  0  0  0
  6 27  1  0  0  0  0
  7 19  1  0  0  0  0
  7 27  1  0  0  0  0
 10 16  2  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  3  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 35  1  0  0  0  0
 24 26  2  0  0  0  0
 24 36  1  0  0  0  0
 25 26  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69116992

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
643

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OYBGAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwYQQAAADAaF2DCwBoBABAKIAiFSEHCCCAAkJQAIiAEGDsgMJjKFtxuAMSBkwBEIrYeYyACOJAAAAACBAABIAAAAAQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4-dichloro-N-[2-[4-(trifluoromethoxy)phenyl]vinylsulfonyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2,4-dichloro-N-[2-[4-(trifluoromethoxy)phenyl]ethenylsulfonyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,4-dichloro-<I>N</I>-[2-[4-(trifluoromethoxy)phenyl]ethenylsulfonyl]benzamide

> <PUBCHEM_IUPAC_NAME>
2,4-dichloro-N-[2-[4-(trifluoromethoxy)phenyl]ethenylsulfonyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4-bis(chloranyl)-N-[2-[4-(trifluoromethyloxy)phenyl]ethenylsulfonyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-dichloro-N-[2-[4-(trifluoromethoxy)phenyl]vinylsulfonyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H10Cl2F3NO4S/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)

> <PUBCHEM_IUPAC_INCHIKEY>
RROKCBQFSPXKAZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
438.9659688

> <PUBCHEM_MOLECULAR_FORMULA>
C16H10Cl2F3NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
440.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C=CS(=O)(=O)NC(=O)C2=C(C=C(C=C2)Cl)Cl)OC(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C=CS(=O)(=O)NC(=O)C2=C(C=C(C=C2)Cl)Cl)OC(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
80.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.9659688

> <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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  17  8
12  18  8
13  22  8
13  23  8
14  15  1
17  20  8
18  21  8
19  20  8
19  21  8
22  24  8
23  25  8
24  26  8
25  26  8

$$$$