5956650
  -OEChem-05062413182D

 27 28  0     0  0  0  0  0  0999 V2000
    4.5691    1.8184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242   -1.7694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    1.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -1.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -0.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231   -0.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951    0.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721   -2.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -3.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1121   -2.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    3.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    2.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.3178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    0.9197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245    3.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3  9  2  0  0  0  0
  4 12  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  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
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5956650

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
420

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABgAAAAAAAAAAAAAAAAASAAAAAsAAAAAAAAAAABgAAAHgQQAAAADACF2ASzAYPAAAiMAiFSEACDAIAgCBlIiBkIAMiIICqoURCEAAAogwIoiYYAAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E)-1-methyl-5-[(3-methyl-2-thienyl)methylene]-2-thioxo-hexahydropyrimidine-4,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(5E)-1-methyl-5-[(3-methyl-2-thiophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>E</I>)-1-methyl-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_NAME>
(5E)-1-methyl-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5E)-1-methyl-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-1-methyl-5-[(3-methyl-2-thienyl)methylene]-2-thioxo-hexahydropyrimidine-4,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H10N2O2S2/c1-6-3-4-17-8(6)5-7-9(14)12-11(16)13(2)10(7)15/h3-5H,1-2H3,(H,12,14,16)/b7-5+

> <PUBCHEM_IUPAC_INCHIKEY>
JGVPOYPATDMBCN-FNORWQNLSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
266.01836991

> <PUBCHEM_MOLECULAR_FORMULA>
C11H10N2O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
266.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC=C1)C=C2C(=O)NC(=S)N(C2=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC=C1)/C=C/2\C(=O)NC(=S)N(C2=O)C

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
266.01836991

> <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>
1

> <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>
1  17  8
1  8  8
11  15  8
15  17  8
8  11  8

$$$$