60227166
  -OEChem-04242407082D

 48 50  0     0  0  0  0  0  0999 V2000
   11.5263    2.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    4.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.5000    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
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.0000    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
    8.9282    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.5000    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
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 31  1  0  0  0  0
  2 26  1  0  0  0  0
  3 31  1  0  0  0  0
  4 31  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  2  0  0  0  0
  7 22  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 32  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 17  2  0  0  0  0
 12 19  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 15 20  1  0  0  0  0
 15 34  1  0  0  0  0
 16 22  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 24  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 44  1  0  0  0  0
 28 30  1  0  0  0  0
 28 45  1  0  0  0  0
 29 30  2  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 31 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60227166

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
598

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYBAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHwQQAAAADAyh2Bqwx4LABAiIAiVSUAKCCAAlKhAIiBlGbMgOJjbktZ+HOWzm9BHY6YeYyCCOAAAAACAIAAAAAAAAQBAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(difluoromethylsulfanyl)phenyl]-2-[2-(2-fluoroanilino)-2-oxo-ethoxy]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(difluoromethylthio)phenyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-(difluoromethylsulfanyl)phenyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]benzamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(difluoromethylsulfanyl)phenyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-[bis(fluoranyl)methylsulfanyl]phenyl]-2-[2-[(2-fluorophenyl)amino]-2-oxidanylidene-ethoxy]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(difluoromethylthio)phenyl]-2-[2-(2-fluoroanilino)-2-keto-ethoxy]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H17F3N2O3S/c23-17-9-2-3-10-18(17)27-20(28)13-30-19-11-4-1-8-16(19)21(29)26-14-6-5-7-15(12-14)31-22(24)25/h1-12,22H,13H2,(H,26,29)(H,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
GFYYUAILWORQMY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
446.09119807

> <PUBCHEM_MOLECULAR_FORMULA>
C22H17F3N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
446.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C(=O)NC2=CC(=CC=C2)SC(F)F)OCC(=O)NC3=CC=CC=C3F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C(=O)NC2=CC(=CC=C2)SC(F)F)OCC(=O)NC3=CC=CC=C3F

> <PUBCHEM_CACTVS_TPSA>
92.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.09119807

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  11  8
10  14  8
11  15  8
12  17  8
12  19  8
14  18  8
15  20  8
17  21  8
18  20  8
19  24  8
21  25  8
23  26  8
23  27  8
24  25  8
26  28  8
27  29  8
28  30  8
29  30  8

$$$$