52800149
  -OEChem-05032418552D

 56 59  0     0  0  0  0  0  0999 V2000
    4.9836    0.2081    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6472    0.8467    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8790   -0.7864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0881    1.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5692    0.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5692   -1.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    0.3126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588    0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -0.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    1.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0249    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    0.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8909   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5249   -0.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5249    1.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5608    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4781   -0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4562   -0.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7569    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8909   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6229   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6229   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7569   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1528   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839    1.3762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391    1.8447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304   -1.0924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585   -0.7682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    1.9267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    1.6025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052   -0.5418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -1.0103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    0.9677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    0.1750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9879   -0.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2149   -0.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0618   -0.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0618    0.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8349    1.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9879    1.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2259   -1.3288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8253    1.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0283    1.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9170   -0.9694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7569    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3540   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7569   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6136   -0.9747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6136   -0.1453    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 27  1  0  0  0  0
  5 30  1  0  0  0  0
  6 28  1  0  0  0  0
  6 30  1  0  0  0  0
  7 23  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 23  1  0  0  0  0
  9 41  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  2  0  0  0  0
 17 25  2  0  0  0  0
 17 26  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  2  0  0  0  0
 21 24  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 26 29  2  0  0  0  0
 26 53  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52800149

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
717

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASJAAAA8QAAAAAAAAEgBwAAAHgQQQAAADIzB2AcyD4LABAqMAiFSEHDDCZAgKBBIiBkOjIgdJjKktRukMCpk1BGuqAe42PMOoAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-(1,3-benzodioxol-5-yl)-1-methyl-ethyl]-2-[5-(1-piperidylsulfonyl)-2-thienyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-2-[5-(1-piperidinylsulfonyl)-2-thiophenyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-(1,3-benzodioxol-5-yl)-1-methyl-ethyl]-2-(5-piperidinosulfonyl-2-thienyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26N2O5S2/c1-21(2,15-6-8-17-18(12-15)28-14-27-17)22-19(24)13-16-7-9-20(29-16)30(25,26)23-10-4-3-5-11-23/h6-9,12H,3-5,10-11,13-14H2,1-2H3,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
OZGMDHFJYLPLGN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
450.12831428

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26N2O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
450.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C1=CC2=C(C=C1)OCO2)NC(=O)CC3=CC=C(S3)S(=O)(=O)N4CCCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C1=CC2=C(C=C1)OCO2)NC(=O)CC3=CC=C(S3)S(=O)(=O)N4CCCCC4

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
450.12831428

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  21  8
17  25  8
17  26  8
2  16  8
2  20  8
20  24  8
21  24  8
25  27  8
26  29  8
27  28  8
28  29  8

$$$$