55763543
  -OEChem-05092417092D

 49 49  0     0  0  0  0  0  0999 V2000
    5.4641    2.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942   -2.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7942   -2.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    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
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    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
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.5000    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
    8.9282   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    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
    7.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.5369    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
    1.6900    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.5000    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
    3.4860    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 18  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 25  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 26  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
55763543

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
469

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYBAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwQEAAAADQjF2BSywYMQQAiJAiVSUwCCAAAkChAoiB0IZMoIIDKglZGEIQhghgCoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-isopentylsulfanyl-3-nitro-N-propyl-N-(2,2,2-trifluoroethyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-(3-methylbutylthio)-3-nitro-N-propyl-N-(2,2,2-trifluoroethyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(3-methylbutylsulfanyl)-3-nitro-<I>N</I>-propyl-<I>N</I>-(2,2,2-trifluoroethyl)benzamide

> <PUBCHEM_IUPAC_NAME>
4-(3-methylbutylsulfanyl)-3-nitro-N-propyl-N-(2,2,2-trifluoroethyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(3-methylbutylsulfanyl)-3-nitro-N-propyl-N-[2,2,2-tris(fluoranyl)ethyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(isoamylthio)-3-nitro-N-propyl-N-(2,2,2-trifluoroethyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H23F3N2O3S/c1-4-8-21(11-17(18,19)20)16(23)13-5-6-15(14(10-13)22(24)25)26-9-7-12(2)3/h5-6,10,12H,4,7-9,11H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
YVBIDGFVDBGUBG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
392.13814826

> <PUBCHEM_MOLECULAR_FORMULA>
C17H23F3N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
392.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN(CC(F)(F)F)C(=O)C1=CC(=C(C=C1)SCCC(C)C)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN(CC(F)(F)F)C(=O)C1=CC(=C(C=C1)SCCC(C)C)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
91.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.13814826

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  22  8
19  23  8
20  21  8
20  24  8
21  22  8
23  24  8

$$$$