53708
 Wcorina  10100417263D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 29 30  0     0  0  0  0  0  0999 V2000
    0.4452    1.6103    1.5824 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894   -4.9077    0.6679 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4018   -5.1060   -1.7291 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082   -4.3179   -0.7266 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994   -6.4709   -1.0617 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534   -4.9359   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893   -6.2658   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093   -4.2692    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673   -2.8244    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3093   -5.2816   -1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4867   -7.3307   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9147   -2.0909    0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5042   -2.1869    0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759   -0.1153    1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577   -0.7488    1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550   -0.8444    1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2273    1.9406    1.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6971   -3.3665   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579   -7.3309   -1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077   -8.3135   -0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485   -7.2587    0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4212   -7.1901   -0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714   -2.5813    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186   -2.7516    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701   -0.1818    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099   -0.3514    1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6770    1.3352    2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832    1.6887    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    2.9964    1.8702 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

$$$$