69433691
  -OEChem-04262413482D

 37 38  0     0  0  0  0  0  0999 V2000
    2.0000   -2.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  7 14  2  0  0  0  0
  8 14  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  3  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  2  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  1  0  0  0  0
 16 29  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69433691

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
563

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OQBEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwYQQAAADAaF2CqyBoBABAKIAiFSEHCCCAAkJQAIiAEGDsgMJjKFtxuAMSBkwBEIrYeYyCCOAAAAAAAJAAAAAAAAABIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-4-fluoro-N-[2-(2-methoxyphenyl)vinylsulfonyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-4-fluoro-N-[2-(2-methoxyphenyl)ethenylsulfonyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-4-fluoro-<I>N</I>-[2-(2-methoxyphenyl)ethenylsulfonyl]benzamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-4-fluoro-N-[2-(2-methoxyphenyl)ethenylsulfonyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-4-fluoranyl-N-[2-(2-methoxyphenyl)ethenylsulfonyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-4-fluoro-N-[2-(2-methoxyphenyl)vinylsulfonyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13ClFNO4S/c1-23-15-5-3-2-4-11(15)8-9-24(21,22)19-16(20)13-7-6-12(18)10-14(13)17/h2-10H,1H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
REGMMTSSQQLABC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
369.0237849

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13ClFNO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
369.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1C=CS(=O)(=O)NC(=O)C2=C(C=C(C=C2)F)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1C=CS(=O)(=O)NC(=O)C2=C(C=C(C=C2)F)Cl

> <PUBCHEM_CACTVS_TPSA>
80.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.0237849

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
10  11  1
12  17  8
12  18  8
13  16  8
15  19  8
16  20  8
17  21  8
18  22  8
19  20  8
21  23  8
22  23  8
9  13  8
9  15  8

$$$$