1280108
  -OEChem-06201300342D

 59 62  0     1  0  0  0  0  0999 V2000
    4.5981   -1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3385    1.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3385    0.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9221    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3830    0.5853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3830    1.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4631    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  1 25  1  0  0  0  0
  2 16  2  0  0  0  0
  3 22  1  0  0  0  0
  3 28  1  0  0  0  0
  4 23  1  0  0  0  0
  4 28  1  0  0  0  0
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 32 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1280108

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
736

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAEgBQAAAHgQAQAAADAzBmAeyzoMABAKIAiVSUHCCCAAhIgAIiACP7IgfZiLEsbu1MCpkxhHe6Aew0BIOIAABAAAAUABAAAIAAACgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-ethyl]-N-(2-methoxyphenyl)methanesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-2-oxoethyl]-N-(2-methoxyphenyl)methanesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methoxyphenyl)methanesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxidanylidene-ethyl]-N-(2-methoxyphenyl)methanesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-keto-2-(4-piperonylpiperazino)ethyl]-N-(2-methoxyphenyl)methanesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27N3O6S/c1-29-19-6-4-3-5-18(19)25(32(2,27)28)15-22(26)24-11-9-23(10-12-24)14-17-7-8-20-21(13-17)31-16-30-20/h3-8,13H,9-12,14-16H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
BYGLMZVLDQXHAU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
461.162057

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27N3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
461.53128

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1N(CC(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)S(=O)(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1N(CC(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)S(=O)(=O)C

> <PUBCHEM_CACTVS_TPSA>
97

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
461.162057

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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
17  20  8
19  22  8
20  24  8
21  26  8
21  27  8
22  23  8
23  24  8
26  29  8
27  30  8
29  31  8
30  31  8

$$$$