53101406
  -OEChem-04232421052D

 57 61  0     0  0  0  0  0  0999 V2000
    3.8080   -1.1877    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929   -0.0662    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944   -0.7809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7215   -1.5944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0379    2.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0379    1.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7615    3.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -2.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6275    2.4283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -2.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -2.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -3.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -3.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147   -0.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147    0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2974    0.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3839    1.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1634    1.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0295    0.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1634    2.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8955    2.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8955    1.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0295    2.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3596    2.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4936    2.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0916    2.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2256    2.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7615    2.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0916    1.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3596    1.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2256    0.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6215    1.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -1.5873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052   -2.0558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030   -3.2569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197   -2.4642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -2.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693   -3.5653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391   -4.4423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -3.9738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305   -4.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587   -4.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    0.6567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2550    1.9415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0295    0.3083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6265    2.7383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4324    1.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0295    3.5483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8921    3.4033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0950    3.4033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2256    3.5483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6275    1.8083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8226    1.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2256    0.3083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0823    1.5136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0823    2.3430    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 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  5 27  1  0  0  0  0
  5 33  1  0  0  0  0
  6 30  1  0  0  0  0
  6 33  1  0  0  0  0
  7 29  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 29  1  0  0  0  0
  9 53  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 46  1  0  0  0  0
 21 24  2  0  0  0  0
 21 47  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 29  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 25 31  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  2  0  0  0  0
 28 52  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53101406

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
774

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASJAAAA8YIAAAAAAAEgB0AAAHgQQQAAADATB2AcwD4LABAqMAiFSEHDDCZAkKBBIiJkOjMgdJjKktRukMSpkxhGuqYe42NKOYAABAAAAQADAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-4-[5-(1-piperidylsulfonyl)-2-thienyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-4-[5-(1-piperidinylsulfonyl)-2-thiophenyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1,3-benzodioxol-5-ylmethyl)-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)benzamide

> <PUBCHEM_IUPAC_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(5-piperidinosulfonyl-2-thienyl)-N-piperonyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H24N2O5S2/c27-24(25-15-17-4-9-20-21(14-17)31-16-30-20)19-7-5-18(6-8-19)22-10-11-23(32-22)33(28,29)26-12-2-1-3-13-26/h4-11,14H,1-3,12-13,15-16H2,(H,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
KNQGLTITFZEQEI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
484.11266422

> <PUBCHEM_MOLECULAR_FORMULA>
C24H24N2O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
484.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)S(=O)(=O)C2=CC=C(S2)C3=CC=C(C=C3)C(=O)NCC4=CC5=C(C=C4)OCO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)S(=O)(=O)C2=CC=C(S2)C3=CC=C(C=C3)C(=O)NCC4=CC5=C(C=C4)OCO5

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
484.11266422

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
15  16  8
16  18  8
17  18  8
19  20  8
19  21  8
2  15  8
2  17  8
20  23  8
21  24  8
22  23  8
22  24  8
25  28  8
25  31  8
27  28  8
27  30  8
30  32  8
31  32  8

$$$$