57396876
  -OEChem-04242422282D

 53 55  0     0  0  0  0  0  0999 V2000
   10.6906   -1.8608    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.6906   -0.1287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906   -0.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6906   -1.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6906    0.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906   -0.1287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    0.7373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906   -0.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906    0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906    0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906   -0.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568   -0.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    1.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1906    0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1906   -0.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818   -0.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    1.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906   -0.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6906   -0.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1906   -0.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1906    0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1906   -0.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1906    0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6906   -0.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806   -0.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205    0.2123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2983    1.3479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6080    0.9493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6080   -1.2068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2983   -1.6053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568   -0.7837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612   -0.3016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612    1.7762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    2.2583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    0.9493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0830    1.3479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0830   -1.6053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733   -1.2068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971   -0.7728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508   -0.9448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    2.4194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971    2.2474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006    1.2742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    0.3753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310   -0.3213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310    1.7959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    1.0993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8806    1.2742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5006   -1.5317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5006    1.2742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3106   -0.1287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 45  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  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 19  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  2  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57396876

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
562

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAEAAAAAAAAAAAAAAAAAAAAAA8QAAABgAAAAABAAAAHgRQQAABrSjB0AQwAYLAAAKIACFSEHBCABAgAAQIiJkIAKgIIDKAkRCEIAAglgCIihcUgAAKAAAAAAAAAEAAAAAAAAAAgAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-bromophenyl)sulfonyl-N-cycloheptyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-bromophenyl)sulfonyl-N-cycloheptyl-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2-bromophenyl)sulfonyl-<I>N</I>-cycloheptylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-(2-bromophenyl)sulfonyl-N-cycloheptylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-bromophenyl)sulfonyl-N-cycloheptyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-bromophenyl)sulfonyl-N-cycloheptyl-isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H27BrN2O3S/c20-17-9-5-6-10-18(17)26(24,25)22-13-11-15(12-14-22)19(23)21-16-7-3-1-2-4-8-16/h5-6,9-10,15-16H,1-4,7-8,11-14H2,(H,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
AYYMDHDNBIFQAU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
442.09258

> <PUBCHEM_MOLECULAR_FORMULA>
C19H27BrN2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
443.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCCC(CC1)NC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CC=C3Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCCC(CC1)NC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CC=C3Br

> <PUBCHEM_CACTVS_TPSA>
74.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.09258

> <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>
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8

$$$$