60445269
  -OEChem-05142405132D

 52 54  0     0  0  0  0  0  0999 V2000
   10.6603    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -1.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6244   -2.1160    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6244   -0.3840    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.7500    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
   13.2583    2.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.5263    2.2500    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
    6.3301   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.7500    0.0000 N   0  3  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
    8.0622   -0.7500    0.0000 C   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
    7.1962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    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
   11.5263    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    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
   12.3923    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  1  0  0  0  0
  4 32  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 21 24  2  0  0  0  0
 21 44  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 25 30  1  0  0  0  0
 26 29  1  0  0  0  0
 27 31  2  0  0  0  0
 27 47  1  0  0  0  0
 28 29  2  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  CHG  2   7  -1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
60445269

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
687

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYBAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHwQEAAAADAjF2BSywYMQQAiJAiVSUwCCAAAkChAoiB0IZMoIYDKglZGUIQhghgCoyYcYiACOUAAAQAAAAQCgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-[(4-methylphenyl)-oxomethyl]-1-piperazinyl]-2-[[2-nitro-4-(trifluoromethyl)phenyl]thio]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone

> <PUBCHEM_IUPAC_NAME>
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(4-methylphenyl)carbonylpiperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-nitro-4-(trifluoromethyl)phenyl]thio]-1-(4-p-toluoylpiperazino)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20F3N3O4S/c1-14-2-4-15(5-3-14)20(29)26-10-8-25(9-11-26)19(28)13-32-18-7-6-16(21(22,23)24)12-17(18)27(30)31/h2-7,12H,8-11,13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
QEVPBBXZTPPDHY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
467.11266179

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20F3N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
467.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C(=O)N2CCN(CC2)C(=O)CSC3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C(=O)N2CCN(CC2)C(=O)CSC3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
467.11266179

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
19  20  8
19  21  8
20  23  8
21  24  8
22  26  8
22  27  8
23  25  8
24  25  8
26  29  8
27  31  8
28  29  8
28  31  8

$$$$