55715228
  -OEChem-05132417482D

 62 65  0     1  0  0  0  0  0999 V2000
    3.0000   -4.4806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -6.0684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -4.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.5194    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000   -3.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    6.0194    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    5.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    5.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8660   -1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0000   -5.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -6.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -7.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -7.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    6.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -1.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    6.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    5.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0747    5.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6762    6.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -1.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -2.0882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6762    3.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0747    4.6271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1996    3.5445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966    3.5445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -2.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -3.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -3.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -2.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    4.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    3.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181    7.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    7.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781    7.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -0.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    2.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    2.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4631    1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -5.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356   -7.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8644   -7.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  2 31  1  0  0  0  0
  5 21  2  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
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  8 24  1  0  0  0  0
  8 55  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 10 33  1  0  0  0  0
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 11 35  1  0  0  0  0
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 20 54  1  0  0  0  0
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 22 26  1  0  0  0  0
 23 29  2  0  0  0  0
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 29 30  1  0  0  0  0
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 31 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55715228

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
695

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAASAAAAA8WIAAAAAAAAABwAAAHgQQQAAADQjF2ASywYPAAAqMAiVSUHDDAZAhChBIiBkIZIgIIDLgkZGEIAhglADoyAcUgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[(3-methyl-1-piperidyl)methyl]phenyl]-1-(2-thienylsulfonyl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[(3-methyl-1-piperidinyl)methyl]phenyl]-1-thiophen-2-ylsulfonyl-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-1-thiophen-2-ylsulfonyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[(3-methylpiperidino)methyl]phenyl]-1-(2-thienylsulfonyl)isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H31N3O3S2/c1-18-4-2-12-25(16-18)17-19-6-8-21(9-7-19)24-23(27)20-10-13-26(14-11-20)31(28,29)22-5-3-15-30-22/h3,5-9,15,18,20H,2,4,10-14,16-17H2,1H3,(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
HSFJCGQJFGCAOI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
461.18068421

> <PUBCHEM_MOLECULAR_FORMULA>
C23H31N3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
461.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCCN(C1)CC2=CC=C(C=C2)NC(=O)C3CCN(CC3)S(=O)(=O)C4=CC=CS4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCCN(C1)CC2=CC=C(C=C2)NC(=O)C3CCN(CC3)S(=O)(=O)C4=CC=CS4

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
461.18068421

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2  23  8
2  31  8
22  25  8
22  26  8
23  29  8
24  27  8
24  28  8
25  27  8
26  28  8
29  30  8
30  31  8
9  20  3

$$$$