52795761
  -OEChem-04262411042D

 56 59  0     0  0  0  0  0  0999 V2000
    4.4487   -0.6488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -2.1433    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    0.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487   -1.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0552    0.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0552   -0.9535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    0.8512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0109   -0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0109    1.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1090    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1090   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6388   -0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588   -0.7314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574   -0.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5793    1.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822    1.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822   -1.1237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5793   -1.1237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027    1.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042    0.7436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0434    1.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2463    1.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    0.2312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4739    0.2952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009   -0.5517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5478   -0.3248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5478    1.4072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3209    2.2542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4739    2.0272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429    1.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8400   -0.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -0.1356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429   -1.7688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -1.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -2.9176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0997   -0.5635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0997    0.2659    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  8  1  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  2 29  1  0  0  0  0
  3 16  2  0  0  0  0
  6 24  1  0  0  0  0
  6 30  1  0  0  0  0
  7 27  1  0  0  0  0
  7 30  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 17  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  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 14  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
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 25  2  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 23 26  2  0  0  0  0
 23 50  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 52  1  0  0  0  0
 28 29  2  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52795761

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
715

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASJAAAA8QAAAAAAAAEgBwAAAHgQQQAAADwTF2AeyD4LABAqMAiFSEHBDCZAgKBBIiJkOiIgdJjKksRukMCIk1hGuqAeU0PIPoAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(1,3-benzodioxol-5-yl)-2-methyl-propyl]-1-(2-thienylsulfonyl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-thiophen-2-ylsulfonyl-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(1,3-benzodioxol-5-yl)-2-methyl-propyl]-1-thiophen-2-ylsulfonyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(1,3-benzodioxol-5-yl)-2-methyl-propyl]-1-(2-thienylsulfonyl)isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26N2O5S2/c1-21(2,16-5-6-17-18(12-16)28-14-27-17)13-22-20(24)15-7-9-23(10-8-15)30(25,26)19-4-3-11-29-19/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
DLPCEQVFDMTWSP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
450.12831428

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26N2O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
450.6

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

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

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
450.12831428

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  22  8
18  23  8
2  21  8
2  29  8
21  25  8
22  24  8
23  26  8
24  27  8
25  28  8
26  27  8
28  29  8

$$$$