56593315
  -OEChem-05102419152D

 48 50  0     0  0  0  0  0  0999 V2000
    3.7320    1.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.6160    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.8840    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 N   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
    8.0622   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    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
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    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
    8.0622    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 31  1  0  0  0  0
  2 31  1  0  0  0  0
  3 31  1  0  0  0  0
  4 31  1  0  0  0  0
  5 20  1  0  0  0  0
  5 30  1  0  0  0  0
  6 12  2  0  0  0  0
  7 17  2  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 22  2  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 16 21  2  0  0  0  0
 16 23  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 25  2  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 22 28  1  0  0  0  0
 22 39  1  0  0  0  0
 23 26  2  0  0  0  0
 23 40  1  0  0  0  0
 24 27  2  0  0  0  0
 25 29  1  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 29  2  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56593315

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
619

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYBAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHwQQAAAADAyB2BIyx4LABAiIAiVSUACCCAAlKhAIiBkGbMgMJj7k9ZuEMexm9BHI6ceYyCCOAAAAACAKAAAAAAAAQBQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfanyl)phenyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(2-methoxyphenyl)-oxomethyl]amino]-N-[3-(trifluoromethylthio)phenyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2-methoxybenzoyl)amino]-<I>N</I>-[3-(trifluoromethylsulfanyl)phenyl]benzamide

> <PUBCHEM_IUPAC_NAME>
2-[(2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfanyl)phenyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2-methoxyphenyl)carbonylamino]-N-[3-(trifluoromethylsulfanyl)phenyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(o-anisoylamino)-N-[3-(trifluoromethylthio)phenyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H17F3N2O3S/c1-30-19-12-5-3-10-17(19)21(29)27-18-11-4-2-9-16(18)20(28)26-14-7-6-8-15(13-14)31-22(23,24)25/h2-13H,1H3,(H,26,28)(H,27,29)

> <PUBCHEM_IUPAC_INCHIKEY>
WKMAMLDILPQFKC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
446.09119807

> <PUBCHEM_MOLECULAR_FORMULA>
C22H17F3N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
446.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1C(=O)NC2=CC=CC=C2C(=O)NC3=CC(=CC=C3)SC(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1C(=O)NC2=CC=CC=C2C(=O)NC3=CC(=CC=C3)SC(F)(F)F

> <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  13  8
11  15  8
13  18  8
14  20  8
14  22  8
15  19  8
16  21  8
16  23  8
18  19  8
20  25  8
21  24  8
22  28  8
23  26  8
24  27  8
25  29  8
26  27  8
28  29  8

$$$$