53118840
  -OEChem-05062417162D

 50 53  0     0  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
    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   -1.1012    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
    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
    7.5143   -1.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3113   -1.5762    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 17  1  0  0  0  0
  2 17  1  0  0  0  0
  2 22  1  0  0  0  0
  5 16  2  0  0  0  0
  6 25  1  0  0  0  0
  6 28  1  0  0  0  0
  7 26  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  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
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 27  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53118840

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
645

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASJAAAA8QAAAAAAAAEgBwAAAHgQQQAAADQTF2AewD4LABAqMAiFSEHDDCZAgKBBIiJkOjIgdJjKksRukMCpk1hGuqAe40RIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22N2O5S2/c22-18(20-12-15-3-4-16-17(10-15)26-13-25-16)11-14-5-7-21(8-6-14)28(23,24)19-2-1-9-27-19/h1-4,9-10,14H,5-8,11-13H2,(H,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
BUCQJLSEHQVMKH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
422.09701415

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22N2O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
422.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1CC(=O)NCC2=CC3=C(C=C2)OCO3)S(=O)(=O)C4=CC=CS4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1CC(=O)NCC2=CC3=C(C=C2)OCO3)S(=O)(=O)C4=CC=CS4

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.09701415

> <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>
17  19  8
19  21  8
2  17  8
2  22  8
20  23  8
20  24  8
21  22  8
23  25  8
24  27  8
25  26  8
26  27  8

$$$$