53708
  -OEChem-10101305032D

 29 30  0     0  0  0  0  0  0999 V2000
    2.8660   -3.0580    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215    3.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    2.4365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.7784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456    1.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    2.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758    2.8514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313    1.7136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471   -0.0718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824   -0.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4600    0.1860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.0949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53708

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
371

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgQQAAAADAyB2ACzAYLAAAiIAqRSUAACAAAkCBAIiBmAAMiIIDKglTGEIQAolAIIiccYiICOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methyl-5-(4-methylsulfanylbenzoyl)-1,3-dihydroimidazol-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-5-[[4-(methylthio)phenyl]-oxomethyl]-1,3-dihydroimidazol-2-one

> <PUBCHEM_IUPAC_NAME>
4-methyl-5-(4-methylsulfanylbenzoyl)-1,3-dihydroimidazol-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-5-(4-methylsulfanylphenyl)carbonyl-1,3-dihydroimidazol-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methyl-5-[4-(methylthio)benzoyl]-4-imidazolin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12N2O2S/c1-7-10(14-12(16)13-7)11(15)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,13,14,16)

> <PUBCHEM_IUPAC_INCHIKEY>
ZJKNESGOIKRXQY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
248.061949

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
248.30088

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(NC(=O)N1)C(=O)C2=CC=C(C=C2)SC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(NC(=O)N1)C(=O)C2=CC=C(C=C2)SC

> <PUBCHEM_CACTVS_TPSA>
83.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.061949

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
13

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  15  8
13  16  8
14  15  8
14  16  8
4  10  8
4  6  8
5  10  8
5  7  8
6  7  8
9  12  8
9  13  8

$$$$