57400302
  -OEChem-04262406092D

 49 50  0     0  0  0  0  0  0999 V2000
   12.1906   -1.3608    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6906   -0.4948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906   -1.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6906   -1.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6906    0.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906   -0.4948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    0.3713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906   -1.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1906    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1906   -1.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568   -0.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818   -0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6906   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1906   -1.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806   -1.0317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205   -0.1537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2983    0.9818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6080    0.5833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6080   -1.5728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2983   -1.9714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    0.5833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0830    0.9818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0830   -1.9714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733   -1.5728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568   -1.1497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612   -0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612    1.4102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    1.8922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971   -1.1388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508   -1.3108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    2.0534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971    1.8813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006    0.9082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    0.0092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310   -0.6873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310    1.4299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    0.7333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2733   -0.2827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5830    0.1158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6080   -1.5728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2983   -1.9714    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 16  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 41  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57400302

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
448

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABEAAAAAAAAAAAAAAAAAAAAAAAsAAAABgAAAAAAAAAAHgYQQAAADSvFwESAAALAAAIIAAEQEHBAAAAAAAAAAIEIAAAAABIAgAAEAAAAFgCAAAEUgAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-chloroethylsulfonyl)-N-cycloheptyl-isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H27ClN2O3S/c16-9-12-22(20,21)18-10-7-13(8-11-18)15(19)17-14-5-3-1-2-4-6-14/h13-14H,1-12H2,(H,17,19)

> <PUBCHEM_IUPAC_INCHIKEY>
WGAUEUWSFVVJSP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
350.1430916

> <PUBCHEM_MOLECULAR_FORMULA>
C15H27ClN2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
350.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCCC(CC1)NC(=O)C2CCN(CC2)S(=O)(=O)CCCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCCC(CC1)NC(=O)C2CCN(CC2)S(=O)(=O)CCCl

> <PUBCHEM_CACTVS_TPSA>
74.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.1430916

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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

$$$$