50904120
  -OEChem-05072407342D

 64 68  0     0  0  0  0  0  0999 V2000
    8.1525    1.2306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1819   -0.2640    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6525    2.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6525    0.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6166    4.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8929    3.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8929    1.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -4.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0185    1.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4826    2.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -2.5080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7506    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7506    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8845    3.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8845    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0185    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6166    3.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2864    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3486    3.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3729    1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038   -0.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2147    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7038    0.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970   -1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0807    3.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2147    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9467    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9467    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0807    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -1.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3848   -2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -2.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4765    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781   -3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -3.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -3.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7506    3.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9626    1.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3611    1.8382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2831    3.7055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4860    3.7055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4860    0.7556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2831    0.7556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8064    3.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4079    2.6229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4826    2.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7472    3.7055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9501    3.7055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2440    1.7438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0872    0.4590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0807    3.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6777    1.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0807    0.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   -0.9883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0014   -2.1296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9374    1.8158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9374    2.6453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3425   -3.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7314   -3.7789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.0064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -2.9095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -3.5909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -4.1427    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  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  5 17  2  0  0  0  0
  6 27  1  0  0  0  0
  6 33  1  0  0  0  0
  7 28  1  0  0  0  0
  7 33  1  0  0  0  0
  8 36  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 47  1  0  0  0  0
 11 32  1  0  0  0  0
 11 36  1  0  0  0  0
 11 61  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 23  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 51  1  0  0  0  0
 24 30  2  0  0  0  0
 24 31  1  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 26 29  2  0  0  0  0
 26 53  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 54  1  0  0  0  0
 30 32  1  0  0  0  0
 30 55  1  0  0  0  0
 31 34  2  0  0  0  0
 31 56  1  0  0  0  0
 32 35  2  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 34 35  1  0  0  0  0
 34 59  1  0  0  0  0
 35 60  1  0  0  0  0
 36 37  1  0  0  0  0
 37 62  1  0  0  0  0
 37 63  1  0  0  0  0
 37 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50904120

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
920

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASJAAAA8YIAAAAAAAEgB0AAAHgQQQAAADQzB2Acyz4LABAqMAiVSUHDDCZAhKhBIiJkO7IgdJjLksZukMCpk1hHu6Ae00JIOIAABQAAAQABAAAKAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[[5-(3-acetamidophenyl)-2-thienyl]sulfonyl]-N-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[[5-(3-acetamidophenyl)-2-thiophenyl]sulfonyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[5-(3-acetamidophenyl)thiophen-2-yl]sulfonyl-<I>N</I>-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-[5-(3-acetamidophenyl)thiophen-2-yl]sulfonyl-N-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[5-(3-acetamidophenyl)thiophen-2-yl]sulfonyl-N-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[[5-(3-acetamidophenyl)-2-thienyl]sulfonyl]-N-piperonyl-isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H27N3O6S2/c1-17(30)28-21-4-2-3-20(14-21)24-7-8-25(36-24)37(32,33)29-11-9-19(10-12-29)26(31)27-15-18-5-6-22-23(13-18)35-16-34-22/h2-8,13-14,19H,9-12,15-16H2,1H3,(H,27,31)(H,28,30)

> <PUBCHEM_IUPAC_INCHIKEY>
SUSMIWPKJKBTLP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
541.13412794

> <PUBCHEM_MOLECULAR_FORMULA>
C26H27N3O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
541.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=CC=CC(=C1)C2=CC=C(S2)S(=O)(=O)N3CCC(CC3)C(=O)NCC4=CC5=C(C=C4)OCO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=CC=CC(=C1)C2=CC=C(S2)S(=O)(=O)N3CCC(CC3)C(=O)NCC4=CC5=C(C=C4)OCO5

> <PUBCHEM_CACTVS_TPSA>
151

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
541.13412794

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
18  20  8
2  18  8
2  21  8
20  23  8
21  23  8
22  25  8
22  26  8
24  30  8
24  31  8
25  27  8
26  29  8
27  28  8
28  29  8
30  32  8
31  34  8
32  35  8
34  35  8

$$$$