4385294
  -OEChem-05142420132D

 33 34  0     0  0  0  0  0  0999 V2000
    6.2731   -1.5194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.0684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -1.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -0.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -2.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290   -3.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6716    0.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    0.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    0.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0971   -3.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440   -3.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7171   -2.4825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8291   -0.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6761   -0.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4491    0.5175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    3.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    3.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4385294

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
420

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABgAAAAAAAAAAAAAAAAASAAAAAsAAAAAAAAAAABgAAAHgQAAAAADADF0ASzAYMAAAiMAiFSEACDAIAgCBhIiBkIAMiIICqoURCEAAAohwKoiYYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-diethyl-5-(2-thienylmethylene)-2-thioxo-hexahydropyrimidine-4,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1,3-diethyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3-diethyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_NAME>
1,3-diethyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-diethyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3-diethyl-5-(2-thenylidene)-2-thioxo-hexahydropyrimidine-4,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14N2O2S2/c1-3-14-11(16)10(8-9-6-5-7-19-9)12(17)15(4-2)13(14)18/h5-8H,3-4H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
LLFUTPFIDUBINS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
294.04967004

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14N2O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
294.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C(=O)C(=CC2=CC=CS2)C(=O)N(C1=S)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C(=O)C(=CC2=CC=CS2)C(=O)N(C1=S)CC

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.04967004

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
16  17  8
17  18  8
18  19  8
2  16  8
2  19  8

$$$$