53118892
  -OEChem-04252412322D

 53 56  0     1  0  0  0  0  0999 V2000
    4.4487    0.8988    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    2.3933    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    0.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    1.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    0.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0552   -0.7965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0552   -2.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -1.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -1.1012    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3147   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769   -2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1090   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1090   -2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6388   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822   -1.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5793   -1.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574    0.2911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588    0.9814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497   -1.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042   -0.4936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027   -1.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5793    1.3737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822    1.3737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928   -2.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -2.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5328   -2.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -1.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9094   -0.1263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1124   -0.1263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    0.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.6704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    3.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429    0.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8400   -2.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429   -3.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0997   -2.0159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0997   -1.1865    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  8  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
  5 17  2  0  0  0  0
  6 26  1  0  0  0  0
  6 29  1  0  0  0  0
  7 27  1  0  0  0  0
  7 29  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 43  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  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 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  1  0  0  0  0
 24 49  1  0  0  0  0
 25 28  2  0  0  0  0
 25 50  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53118892

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
675

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASJAAAA8QAAAAAAAAEgBwAAAHgQQQAAADQTF2AeyD4LABAqMAiFSEHDDCZAgKBBIiJkOjIgdJjKksRukMCpk1hGuqAe40RIOoAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-thienylsulfonyl)-4-piperidyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-thiophen-2-ylsulfonyl-4-piperidinyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1,3-benzodioxol-5-ylmethyl)-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide

> <PUBCHEM_IUPAC_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-piperonyl-2-[1-(2-thienylsulfonyl)-4-piperidyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24N2O5S2/c1-14(20(23)21-12-15-4-5-17-18(11-15)27-13-26-17)16-6-8-22(9-7-16)29(24,25)19-3-2-10-28-19/h2-5,10-11,14,16H,6-9,12-13H2,1H3,(H,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
ATJUFADLVXABKG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
436.11266422

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24N2O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
436.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1CCN(CC1)S(=O)(=O)C2=CC=CS2)C(=O)NCC3=CC4=C(C=C3)OCO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1CCN(CC1)S(=O)(=O)C2=CC=CS2)C(=O)NCC3=CC4=C(C=C3)OCO4

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.11266422

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
13  16  3
18  20  8
2  18  8
2  23  8
20  22  8
21  24  8
21  25  8
22  23  8
24  26  8
25  28  8
26  27  8
27  28  8

$$$$