309045
  -OEChem-05221309092D

 26 27  0     0  0  0  0  0  0999 V2000
    3.0000    0.4798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.4798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601    1.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.4798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.0186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    2.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    2.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.7102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -0.7102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    1.8760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8644    3.5202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356    3.5202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -3.5202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.1402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -3.5202    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  5  1  0  0  0  0
  1  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 14  2  0  0  0  0
  9 18  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
309045

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
402

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgQQQAAADADBWAQzAYLAAAKIAiBGUHBCABAgAgAIiJgIAIiIICKAERCAIAAoggAIiAcAgAAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(p-tolylsulfonyl)-1H-imidazol-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-methylphenyl)sulfonyl-1H-imidazol-2-one

> <PUBCHEM_IUPAC_NAME>
3-(4-methylphenyl)sulfonyl-1H-imidazol-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-methylphenyl)sulfonyl-1H-imidazol-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-tosyl-4-imidazolin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H10N2O3S/c1-8-2-4-9(5-3-8)16(14,15)12-7-6-11-10(12)13/h2-7H,1H3,(H,11,13)

> <PUBCHEM_IUPAC_INCHIKEY>
LEAZLAGIRNLQRA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
238.041213

> <PUBCHEM_MOLECULAR_FORMULA>
C10H10N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
238.263

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2C=CNC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2C=CNC2=O

> <PUBCHEM_CACTVS_TPSA>
74.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.041213

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  8
12  13  8
12  14  8
5  10  8
5  11  8
6  10  8
6  15  8
7  8  8
7  9  8
8  13  8
9  14  8

$$$$