3238756
  -OEChem-04262419062D

 59 62  0     0  0  0  0  0  0999 V2000
    4.5981    1.6651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -0.1397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    2.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260    1.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   -2.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260   -3.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260   -0.2010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260   -1.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7260   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    1.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7260   -2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530    2.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2260   -3.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2260   -3.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8086    0.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1183    0.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2510   -0.6685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2510   -1.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2009   -1.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2009   -0.6685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434   -2.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3336   -2.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.1901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.1901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    3.0574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.7477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.2727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    4.1400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    4.1400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.1449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0424    2.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6456    3.0096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    2.6129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6434   -3.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3336   -4.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2260   -4.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8460   -3.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2260   -3.0451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  6 19  2  0  0  0  0
  7 29  1  0  0  0  0
  7 31  1  0  0  0  0
  8 29  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 23  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 24  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 26  2  0  0  0  0
 18 27  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 30  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 28  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  2  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 32  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3238756

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
788

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAA8WIAAAAAAAEgB8AAAHgQAQAAADATh2AYyD8MABEKIAqFSGHLCCBAkIAAIiBnODMgOZjKEtT+fOSjkxhGYqYeY3+LugIAAgAAIAAABAAEAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 4-(3-methyl-5-morpholinosulfonyl-benzofuran-2-carbonyl)piperazine-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[3-methyl-5-(4-morpholinylsulfonyl)-2-benzofuranyl]-oxomethyl]-1-piperazinecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 4-(3-methyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 4-(3-methyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 4-[(3-methyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-yl)carbonyl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(3-methyl-5-morpholinosulfonyl-benzofuran-2-carbonyl)piperazine-1-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H27N3O7S/c1-3-30-21(26)23-8-6-22(7-9-23)20(25)19-15(2)17-14-16(4-5-18(17)31-19)32(27,28)24-10-12-29-13-11-24/h4-5,14H,3,6-13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
VWYNFDVYUUOYDB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
465.15697138

> <PUBCHEM_MOLECULAR_FORMULA>
C21H27N3O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
465.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)N1CCN(CC1)C(=O)C2=C(C3=C(O2)C=CC(=C3)S(=O)(=O)N4CCOCC4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)N1CCN(CC1)C(=O)C2=C(C3=C(O2)C=CC(=C3)S(=O)(=O)N4CCOCC4)C

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
465.15697138

> <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>
18  26  8
18  27  8
2  21  8
2  25  8
20  22  8
20  25  8
20  26  8
21  22  8
25  28  8
27  28  8

$$$$