16189534
  -OEChem-04232421472D

 49 51  0     1  0  0  0  0  0999 V2000
    4.4487    3.1488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    4.6433    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    4.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    2.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.6488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -2.8512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.1488    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0468    1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    3.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    3.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -4.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    4.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -4.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109   -3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109   -4.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.7688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4453    2.1237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6482    2.1237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702    0.2564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9687   -0.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1249    1.7314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1249   -0.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.2564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042    1.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027    1.0662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517    2.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -1.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1249   -1.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3022   -2.7436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7008   -3.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    2.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2419   -4.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    3.9204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    5.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -5.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0478   -3.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0478   -4.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3 15  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
  7 38  1  0  0  0  0
  8 19  1  0  0  0  0
  8 25  2  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 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 24  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  2  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16189534

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
565

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAASAAAAAsWAAAAAAAAAAB4AAAHgQQQAAADQjF1gS8gZNIEAqsATV3VHDDgbAxCjBI2Lk4ZJgIIPLg0ZGEIAhglgDoyAcciICMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[1-[3-(2-pyridyl)propanoyl]-3-piperidyl]methyl]thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[1-[1-oxo-3-(2-pyridinyl)propyl]-3-piperidinyl]methyl]-2-thiophenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[1-(3-pyridin-2-ylpropanoyl)piperidin-3-yl]methyl]thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_NAME>
N-[[1-(3-pyridin-2-ylpropanoyl)piperidin-3-yl]methyl]thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[1-(3-pyridin-2-ylpropanoyl)piperidin-3-yl]methyl]thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[[1-[3-(2-pyridyl)propanoyl]-3-piperidyl]methyl]thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H23N3O3S2/c22-17(9-8-16-6-1-2-10-19-16)21-11-3-5-15(14-21)13-20-26(23,24)18-7-4-12-25-18/h1-2,4,6-7,10,12,15,20H,3,5,8-9,11,13-14H2

> <PUBCHEM_IUPAC_INCHIKEY>
FGVZGCFNCSBUGP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
393.11808395

> <PUBCHEM_MOLECULAR_FORMULA>
C18H23N3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
393.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(CN(C1)C(=O)CCC2=CC=CC=N2)CNS(=O)(=O)C3=CC=CS3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(CN(C1)C(=O)CCC2=CC=CC=N2)CNS(=O)(=O)C3=CC=CS3

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.11808395

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
18  20  8
19  21  8
2  18  8
2  23  8
20  22  8
21  24  8
22  23  8
24  26  8
25  26  8
8  19  8
8  25  8
9  14  3

$$$$