46523178
  -OEChem-04252403352D

 50 53  0     1  0  0  0  0  0999 V2000
    4.4487   -0.3080    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    1.1865    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487   -1.1740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    0.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.6920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1891   -0.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1891   -2.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.8080    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.7788   -0.8080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.8080    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0468   -1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -0.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -0.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109   -0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769   -0.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109   -1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429   -0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933    2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429   -1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7728   -1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.1880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588   -2.3906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574   -1.7003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5793    0.1670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822    0.1670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822   -2.7829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5793   -2.7829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042   -1.7003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027   -2.3906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -1.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0434    0.1670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2463    0.1670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -0.8212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    0.4636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769    0.3120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9739   -2.1180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597    2.5602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411    2.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269    2.0558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769   -2.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2336   -1.7227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2336   -0.8933    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 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  5 15  2  0  0  0  0
  6 24  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 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 38  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
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 12 33  1  0  0  0  0
 13 14  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
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
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 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 27  2  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  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>
46523178

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
668

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASJAAAA8QAAAAAAAAEgBwAAAHgQQQAAADQTB2AcyD4LABAqMAiFSEHDDCZAgKBBIiJkOjIgdJjqk8RukMCpk1hGuqAe40RIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1,3-benzodioxol-5-ylmethyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-1-(5-methylthiophen-2-yl)sulfonyl-piperidine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(5-methyl-2-thienyl)sulfonyl]-N-piperonyl-nipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22N2O5S2/c1-13-4-7-18(27-13)28(23,24)21-8-2-3-15(11-21)19(22)20-10-14-5-6-16-17(9-14)26-12-25-16/h4-7,9,15H,2-3,8,10-12H2,1H3,(H,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
UAJWZPPEBXZREX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
422.09701415

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22N2O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
422.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(S1)S(=O)(=O)N2CCCC(C2)C(=O)NCC3=CC4=C(C=C3)OCO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(S1)S(=O)(=O)N2CCCC(C2)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>
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>
10  15  3
16  18  8
18  21  8
19  22  8
19  23  8
2  16  8
2  20  8
20  21  8
22  24  8
23  27  8
24  26  8
26  27  8

$$$$