56499687
  -OEChem-04232423412D

 55 57  0     0  0  0  0  0  0999 V2000
    3.0000   -3.9806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -5.5684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    6.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -5.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -6.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -6.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    5.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    6.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    6.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -0.6706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -0.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -1.5882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -1.5882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -0.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -2.3729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -3.0632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -3.0632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -2.3729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -5.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    1.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    1.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    5.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    4.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356   -7.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8644   -7.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    3.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    3.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    4.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    5.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    5.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    6.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881    7.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    7.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    6.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560    5.9825    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  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 23  1  0  0  0  0
  5 14  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 38  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 39  1  0  0  0  0
 18 24  1  0  0  0  0
 18 40  1  0  0  0  0
 19 25  2  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 26  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56499687

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
605

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgQQQAAADQjF2ASywYPAAAqMAiVSUHDDAZAhChBIiBkIZIgIIDLgkZGEIAhglADoyAcUgIAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[2-(dimethylamino)ethyl]phenyl]-1-(2-thienylsulfonyl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[2-(dimethylamino)ethyl]phenyl]-1-thiophen-2-ylsulfonyl-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[2-(dimethylamino)ethyl]phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[2-(dimethylamino)ethyl]phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[2-(dimethylamino)ethyl]phenyl]-1-thiophen-2-ylsulfonyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[2-(dimethylamino)ethyl]phenyl]-1-(2-thienylsulfonyl)isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H27N3O3S2/c1-22(2)12-9-16-5-7-18(8-6-16)21-20(24)17-10-13-23(14-11-17)28(25,26)19-4-3-15-27-19/h3-8,15,17H,9-14H2,1-2H3,(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
PRBRAUDSCQNSQN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
421.14938408

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27N3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
421.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCC1=CC=C(C=C1)NC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CS3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCC1=CC=C(C=C1)NC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CS3

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.14938408

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
15  17  8
16  18  8
16  19  8
17  21  8
18  24  8
19  25  8
2  15  8
2  23  8
20  24  8
20  25  8
21  23  8

$$$$