53070923
  -OEChem-05092407492D

 50 53  0     0  0  0  0  0  0999 V2000
    3.7024   -0.8247    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092   -2.6043    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0685    3.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364   -0.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685   -1.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3448    2.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3448    0.4687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2024    0.0413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9345    1.7734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2024    1.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7024    0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2024    1.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2024    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024    0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2024    2.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0685    2.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024   -1.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8005    2.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6665    1.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5326    2.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6665    0.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3986    1.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3986    0.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5326    0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9284    1.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1774    0.5088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1774    1.3059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3101    2.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    1.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0948   -0.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7850   -0.1707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275    1.3059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275    0.5088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8224    2.7734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2024    3.3934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824    2.7734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9345    1.1534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1990    2.7483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4020    2.7483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930   -1.3345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -3.0256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5326    2.8934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308   -3.8900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1296    0.4634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5326   -0.3466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3893    0.8587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3893    1.6881    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 17  1  0  0  0  0
  2 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 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 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 25  1  0  0  0  0
 22 45  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>
53070923

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
672

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASJAAAA8QAAAAAAAAEgBwAAAHgQQQAAADgTF2AeyD4LABAqMAiFSEHDDCZAgKBBIiJkOjIgdJjKksRukMCpkxhGuqAe00BIPIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1-(2-thienylsulfonyl)piperidine-4-carboxamide

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1-thiophen-2-ylsulfonyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methyl-N-piperonyl-1-(2-thienylsulfonyl)isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22N2O5S2/c1-19(6-8-21(9-7-19)28(23,24)17-3-2-10-27-17)18(22)20-12-14-4-5-15-16(11-14)26-13-25-15/h2-5,10-11H,6-9,12-13H2,1H3,(H,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
DGJLRNZCVAJCDW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
422.09701415

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22N2O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
422.5

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

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

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

$$$$