2817387
  -OEChem-05191320572D

 29 30  0     0  0  0  0  0  0999 V2000
    5.5202    0.1481    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    2.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    1.4081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.1307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123    2.7188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0075    3.3829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.6971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747    2.8785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776    1.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4590    2.0478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072    2.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -1.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -1.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -2.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -2.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -3.7507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  8 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2817387

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
362

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgQAAAAACCjBkAQzwIMAAACMACVSUACCAAAhAggIiACIZIiIYCLAkbGUIAhohwLIyCcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-isopropyl-3-phenyl-2-thioxo-imidazolidine-4,5-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-phenyl-3-propan-2-yl-2-sulfanylideneimidazolidine-4,5-dione

> <PUBCHEM_IUPAC_NAME>
1-phenyl-3-propan-2-yl-2-sulfanylideneimidazolidine-4,5-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-phenyl-3-propan-2-yl-2-sulfanylidene-imidazolidine-4,5-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-isopropyl-3-phenyl-2-thioxo-imidazolidine-4,5-quinone

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

> <PUBCHEM_IUPAC_INCHIKEY>
ZNQFDCPFEHPAJC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
248.061949

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
248.30088

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)N1C(=O)C(=O)N(C1=S)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)N1C(=O)C(=O)N(C1=S)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
72.7

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
12  14  8
13  15  8
14  16  8
15  17  8
16  17  8

$$$$