50904122
  -OEChem-04242420582D

 61 65  0     0  0  0  0  0  0999 V2000
    6.5702    1.2306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996   -0.2640    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0702    2.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0702    0.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343    4.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3106    3.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3106    1.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -4.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    1.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9003    2.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1682    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1682    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022    3.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343    3.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7041    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7663    3.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906    1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215   -0.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6323    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    0.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147   -1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4984    3.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6323    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3644    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3644    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4984    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202   -1.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8942    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135   -2.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -3.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    2.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3803    1.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7788    1.8382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7008    3.7055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9037    3.7055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9037    0.7556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7008    0.7556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    3.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.6229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9003    2.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1649    3.7055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3678    3.7055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6617    1.7438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049    0.4590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4984    3.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0954    1.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4984    0.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191   -2.1296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558   -0.9883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3551    1.8158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0648   -4.8472    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 17  1  0  0  0  0
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  2 20  1  0  0  0  0
  5 16  2  0  0  0  0
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 10 18  1  0  0  0  0
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 11 13  1  0  0  0  0
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 14 41  1  0  0  0  0
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 15 44  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
50904122

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
820

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASJAAAA8YIAAAAAAAEgB0AAAHgQQQAAADQTB2AcyD4LABAqMAiFSEHDDCZAgKBBIiJkOjIgdJjKksRukMCpk1hGuqAe00LIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[[5-(4-methoxyphenyl)-2-thienyl]sulfonyl]-N-piperonyl-isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H26N2O6S2/c1-31-20-5-3-18(4-6-20)23-8-9-24(34-23)35(29,30)27-12-10-19(11-13-27)25(28)26-15-17-2-7-21-22(14-17)33-16-32-21/h2-9,14,19H,10-13,15-16H2,1H3,(H,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
ZRAKWTBXWSFFAX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
514.12322890

> <PUBCHEM_MOLECULAR_FORMULA>
C25H26N2O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
514.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=CC=C(S2)S(=O)(=O)N3CCC(CC3)C(=O)NCC4=CC5=C(C=C4)OCO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=CC=C(S2)S(=O)(=O)N3CCC(CC3)C(=O)NCC4=CC5=C(C=C4)OCO5

> <PUBCHEM_CACTVS_TPSA>
131

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
514.12322890

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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  22  8
2  17  8
2  20  8
20  22  8
21  24  8
21  25  8
23  29  8
23  30  8
24  26  8
25  28  8
26  27  8
27  28  8
29  32  8
30  33  8
32  34  8
33  34  8

$$$$