57398580
  -OEChem-05042414112D

 56 58  0     0  0  0  0  0  0999 V2000
   10.6906    2.0363    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.6906    0.3043    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1906   -2.2938    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5567   -0.9278    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8246   -1.9278    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906   -0.5617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6906   -0.6957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6906    1.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906    0.3043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    1.1703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906    0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906    1.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906    1.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906   -0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1906    1.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1906   -0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    0.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    2.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    0.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    2.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906    0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6906    0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1906   -0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1906    1.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1906   -0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1906    1.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6906    0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6906   -1.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806    0.8412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205    0.6453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2983    1.7809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6080    1.3824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6080   -0.7738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2983   -1.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    1.3824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0830    1.7809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0830   -1.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733   -0.7738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568   -0.3507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612    0.1314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612    2.2092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    2.6913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971   -0.3397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508   -0.5118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    2.8524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971    2.6804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006    1.7072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    0.8083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310    0.1117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310    2.2289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    1.5323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8806   -1.0987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5006    1.7072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3106    0.3043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 30  1  0  0  0  0
  6 21  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 21  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 21  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 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 23  1  0  0  0  0
 20 47  1  0  0  0  0
 20 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  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 54  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57398580

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
682

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYBAEAAAAAAAAAAAAAAAAAAAAAA8QAAABgAAAAABAAAAHwRQQAABrSjB2BQwAYLAAAKIAiFSEHBCABAgAAQIiJkIAKgIIDKAkRCEIAAglgCIihcUgAAOAgAAgAAAAEAEAAEAAAAAgAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-N-cycloheptyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-N-cycloheptyl-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-<I>N</I>-cycloheptylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-N-cycloheptylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-bromanyl-5-(trifluoromethyl)phenyl]sulfonyl-N-cycloheptyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-N-cycloheptyl-isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26BrF3N2O3S/c21-17-8-7-15(20(22,23)24)13-18(17)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>
QQPQBKVBJGIUKF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
510.07996

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26BrF3N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
511.4

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

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

> <PUBCHEM_CACTVS_TPSA>
74.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
510.07996

> <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  28  8
27  29  8
28  29  8

$$$$