21380705
  -OEChem-04242411112D

 31 32  0     0  0  0  0  0  0999 V2000
    3.4782    0.5055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    1.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9687   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    2.5132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6028   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.2284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -0.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  2  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  2  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  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
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21380705

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
437

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABgAAAAAAAAAAAAAAAAASAAAAAsAAAAAAAAAAABgAAAHgQQAAAADADl0AazAYPABAiMAiFSEACDAIAgCBlIiBkIAMiKICqoURCFAAAohwK4iYYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>)-1-(2-methoxyethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12N2O3S2/c1-17-5-4-14-11(16)9(10(15)13-12(14)18)7-8-3-2-6-19-8/h2-3,6-7H,4-5H2,1H3,(H,13,15,18)/b9-7-

> <PUBCHEM_IUPAC_INCHIKEY>
UMINQCCWJFKUMM-CLFYSBASSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
296.02893460

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
296.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCN1C(=O)C(=CC2=CC=CS2)C(=O)NC1=S

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCCN1C(=O)/C(=C\C2=CC=CS2)/C(=O)NC1=S

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.02893460

> <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>
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  15  8
1  19  8
15  16  8
16  18  8
18  19  8

$$$$