50904123
  -OEChem-04232401292D

 69 73  0     0  0  0  0  0  0999 V2000
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    5.9892    2.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2296    3.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2296    1.8304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3552    2.1351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8193    3.1351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0873    3.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5405   -0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0405    0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1338   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5514    3.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068   -4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8193    2.5151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0839    4.1100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2546   -5.2015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732   -4.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
50904123

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
885

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OABgAAAAAAAAAAAAAAAAASJAAAA8YIAAAAAAAEgB0AAAHgQQQAAADwTB2AcyD4LABAqMAiFSEHDDCZAgKBBIiJkOjIgdJjKksRukMCpk1hGuqAe00NIP4AABAAAAQADAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H32N2O5S2/c1-28(2,3)22-7-5-20(6-8-22)25-10-11-26(36-25)37(32,33)30-14-12-21(13-15-30)27(31)29-17-19-4-9-23-24(16-19)35-18-34-23/h4-11,16,21H,12-15,17-18H2,1-3H3,(H,29,31)

> <PUBCHEM_IUPAC_INCHIKEY>
UYHGAINKMMQFMK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
540.17526447

> <PUBCHEM_MOLECULAR_FORMULA>
C28H32N2O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
540.7

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

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
540.17526447

> <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>
16  18  8
18  21  8
2  16  8
2  20  8
20  21  8
22  28  8
22  29  8
23  30  8
23  31  8
24  32  8
24  33  8
28  30  8
29  31  8
32  34  8
33  36  8
34  35  8
35  36  8

$$$$