2765972
  -OEChem-05042413202D

 41 42  0     1  0  0  0  0  0999 V2000
    3.0000   -0.3080    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3554    3.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4487    1.5284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706    2.1865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.6920    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8660    1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7796    0.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875   -0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    2.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4432    1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9385   -0.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0310    2.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    0.3820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    2.6014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679   -0.2145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9012   -0.8068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    1.7290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    1.5020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240    0.6551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2723    0.8279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0005    1.1521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470   -1.0916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -0.6935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1301    0.0878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5326    1.8685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    2.7345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5294    2.5973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -3.1180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -3.1180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.9280    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
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2765972

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
528

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgQQAAAACAjFUASzAYPAAAqIACRCUHBCAAAgCBAIiBgIAIiIICKgERCEIAAolgKoiAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[1-(benzenesulfonyl)ethyl]-3,4-diethyl-1H-imidazol-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-[1-(benzenesulfonyl)ethyl]-3,4-diethyl-1H-imidazol-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[1-(benzenesulfonyl)ethyl]-3,4-diethyl-1<I>H</I>-imidazol-2-one

> <PUBCHEM_IUPAC_NAME>
5-[1-(benzenesulfonyl)ethyl]-3,4-diethyl-1H-imidazol-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,4-diethyl-5-[1-(phenylsulfonyl)ethyl]-1H-imidazol-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(1-besylethyl)-1,5-diethyl-4-imidazolin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20N2O3S/c1-4-13-14(16-15(18)17(13)5-2)11(3)21(19,20)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3,(H,16,18)

> <PUBCHEM_IUPAC_INCHIKEY>
PXPVNCWPZANXFM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
308.11946368

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
308.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(NC(=O)N1CC)C(C)S(=O)(=O)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(NC(=O)N1CC)C(C)S(=O)(=O)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
74.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.11946368

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
14  17  8
14  18  8
17  19  8
18  20  8
19  21  8
20  21  8
5  12  8
5  9  8
6  12  8
6  8  8
7  11  3
8  9  8

$$$$