60567165
  -OEChem-04242413342D

 37 38  0     0  0  0  0  0  0999 V2000
    3.7320   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 24  1  0  0  0  0
  2 16  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  1  0  0  0  0
  5 13  2  0  0  0  0
  6 22  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60567165

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
453

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MYBAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwQQAAAADAiB2BiywYLAAAiIAiVSUACCAAAlChAIiB0AZMgIIDLglZGEIQhglADIyYcciACOAAAAQAAAAQAAAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-acetamido-N-[2-(difluoromethylsulfanyl)phenyl]-4-fluoro-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-acetamido-N-[2-(difluoromethylthio)phenyl]-4-fluorobenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-acetamido-<I>N</I>-[2-(difluoromethylsulfanyl)phenyl]-4-fluorobenzamide

> <PUBCHEM_IUPAC_NAME>
3-acetamido-N-[2-(difluoromethylsulfanyl)phenyl]-4-fluorobenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-acetamido-N-[2-[bis(fluoranyl)methylsulfanyl]phenyl]-4-fluoranyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-acetamido-N-[2-(difluoromethylthio)phenyl]-4-fluoro-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13F3N2O2S/c1-9(22)20-13-8-10(6-7-11(13)17)15(23)21-12-4-2-3-5-14(12)24-16(18)19/h2-8,16H,1H3,(H,20,22)(H,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
NTHYDQNAGRYKOB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
354.06498332

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13F3N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
354.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=C(C=CC(=C1)C(=O)NC2=CC=CC=C2SC(F)F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=C(C=CC(=C1)C(=O)NC2=CC=CC=C2SC(F)F)F

> <PUBCHEM_CACTVS_TPSA>
83.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.06498332

> <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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
10  18  8
11  12  8
11  16  8
14  17  8
15  19  8
16  17  8
18  20  8
19  21  8
20  21  8
9  12  8
9  14  8

$$$$