57403794
  -OEChem-05082404192D

 50 52  0     0  0  0  0  0  0999 V2000
   10.9694    1.3092    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.0385   -1.5386    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6906   -0.4509    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2295    0.0491    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906   -1.3169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6906   -1.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6906    0.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906   -0.4509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    0.4152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906   -0.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906    0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906    0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906   -1.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1906    0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1906   -1.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568   -0.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818   -0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906   -0.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6906   -0.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2784   -1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2784    0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2295   -0.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806   -0.9878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205   -0.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2983    1.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6080    0.6272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6080   -1.5289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2983   -1.9275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    0.6272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0830    1.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0830   -1.9275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733   -1.5289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568   -1.1058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612   -0.6238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612    1.4541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    1.9361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971   -1.0949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508   -1.2669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    2.0972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971    1.9252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006    0.9521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    0.0531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310   -0.6434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310    1.4738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    0.7772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0868   -1.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 20  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 45  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 10 27  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  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
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57403794

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
583

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABmAAAAAAAAAAAAAAAAASAAAAAsAAAABgAAAAABgAAAHgYQQAAADSrB0CQwAYLAAAqMACFSEHBDAJAgDRBAiJkIAogIIBIhggAEAAAAFgCgAAEUgAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-cycloheptyl-1-[(2,5-dichloro-3-thienyl)sulfonyl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-cycloheptyl-1-[(2,5-dichloro-3-thiophenyl)sulfonyl]-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-cycloheptyl-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-cycloheptyl-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2,5-bis(chloranyl)thiophen-3-yl]sulfonyl-N-cycloheptyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-cycloheptyl-1-[(2,5-dichloro-3-thienyl)sulfonyl]isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H24Cl2N2O3S2/c18-15-11-14(16(19)25-15)26(23,24)21-9-7-12(8-10-21)17(22)20-13-5-3-1-2-4-6-13/h11-13H,1-10H2,(H,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
OYNNNAYTIDCRDV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
438.0605404

> <PUBCHEM_MOLECULAR_FORMULA>
C17H24Cl2N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
439.4

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

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

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.0605404

> <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>
23  24  8
23  25  8
24  26  8
4  25  8
4  26  8

$$$$