2674365
  -OEChem-04252408132D

 56 60  0     0  0  0  0  0  0999 V2000
   11.0395    0.5816    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5395    1.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5395   -0.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5754   -2.4184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7684   -2.6163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5315    0.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5315    2.6163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1734    0.0816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -0.9184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3074    0.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1734   -0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414    0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9055    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7093   -0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8433   -1.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7715    0.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9055    2.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355   -1.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6375    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6375    2.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7715    2.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677   -1.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7402   -2.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6249   -0.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4375    1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4375    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -1.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -0.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    0.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7059    1.0566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9089    1.0566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3855   -1.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7840   -0.8107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2293    0.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8308   -0.0260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9089   -1.8933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3108   -0.4434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7715   -0.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3685    2.3916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7715    3.2016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2017   -2.8212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389    0.3987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6466    0.4771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0484    1.1669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8721   -1.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
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  5 25  1  0  0  0  0
  6 21  1  0  0  0  0
  6 27  1  0  0  0  0
  7 22  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
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 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
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 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 25  2  0  0  0  0
 18 21  1  0  0  0  0
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 19 23  2  0  0  0  0
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 21 22  2  0  0  0  0
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 25 46  1  0  0  0  0
 26 31  2  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
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 29 30  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
2674365

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
778

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAA8aIEAAAAAAEiR9AAAHgQAQAAADATh2AYyB8MABEKIAqlSkHBCCBAkIAAIiBkOiMgNZjKEtRuWOSKkxhGKqYe/3/LuwIABBAAIQACBAAIIABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(6-methylbenzofuran-3-yl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-piperazinyl]-2-(6-methyl-3-benzofuranyl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone

> <PUBCHEM_IUPAC_NAME>
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazino]-2-(6-methylbenzofuran-3-yl)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24N2O6S/c1-16-2-4-19-17(15-31-21(19)12-16)13-23(26)24-6-8-25(9-7-24)32(27,28)18-3-5-20-22(14-18)30-11-10-29-20/h2-5,12,14-15H,6-11,13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
HJVYLFAPJPGKEE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
456.13550766

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24N2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
456.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)C(=CO2)CC(=O)N3CCN(CC3)S(=O)(=O)C4=CC5=C(C=C4)OCCO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)C(=CO2)CC(=O)N3CCN(CC3)S(=O)(=O)C4=CC5=C(C=C4)OCCO5

> <PUBCHEM_CACTVS_TPSA>
97.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.13550766

> <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>
15  18  8
15  19  8
17  20  8
17  25  8
18  21  8
19  23  8
20  24  8
20  26  8
21  22  8
22  23  8
24  29  8
26  31  8
29  30  8
30  31  8
5  24  8
5  25  8

$$$$