57403859
  -OEChem-05102411002D

 56 58  0     0  0  0  0  0  0999 V2000
    9.6906    0.4231    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5380   -2.4126    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3491   -1.2541    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3794   -1.6014    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6906    0.4231    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906   -0.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6906   -0.5769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6906    1.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906    0.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    1.2891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906    0.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906   -0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1906    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1906   -0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906    0.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    2.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6906    0.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1906   -0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1906    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1906   -0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3643   -1.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1906    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6906    0.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806    0.9600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205    0.7641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2983    1.8997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6080    1.5011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6080   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2983   -1.0536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    1.5011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0830    1.8997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0830   -1.0536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568   -0.2319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612    0.2502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612    2.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971   -0.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508   -0.3930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    2.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971    2.7991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006    1.8260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    0.9270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310    0.2305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310    2.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    1.6511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8806    1.8260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5006   -0.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5006    1.8260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  1 24  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  5 30  1  0  0  0  0
  6 19  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 49  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 31  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  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
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 26 54  1  0  0  0  0
 27 30  2  0  0  0  0
 27 55  1  0  0  0  0
 29 30  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57403859

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
679

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7McBAAAAAAAAAAAAAAAAAAAAAAAA8QAAABgAAAAABAAAAHwQQQAAADSjB2BwwAYLAAAKIAiFSEHBCABAgAAAIiJkIAIgIIDKAkRCEIAAglgCIiAcUgAAOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-cycloheptyl-1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-cycloheptyl-1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-cycloheptyl-1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-cycloheptyl-1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-cycloheptyl-1-[4-fluoranyl-2-(trifluoromethyl)phenyl]sulfonyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-cycloheptyl-1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26F4N2O3S/c21-15-7-8-18(17(13-15)20(22,23)24)30(28,29)26-11-9-14(10-12-26)19(27)25-16-5-3-1-2-4-6-16/h7-8,13-14,16H,1-6,9-12H2,(H,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
BOXQLVMJPSLJIF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
450.16002652

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26F4N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
450.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCCC(CC1)NC(=O)C2CCN(CC2)S(=O)(=O)C3=C(C=C(C=C3)F)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCCC(CC1)NC(=O)C2CCN(CC2)S(=O)(=O)C3=C(C=C(C=C3)F)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
74.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
450.16002652

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
24  25  8
24  26  8
25  27  8
26  29  8
27  30  8
29  30  8

$$$$