7333999
  -OEChem-05092413472D

 27 28  0     0  0  0  0  0  0999 V2000
    2.2788    1.4139    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519   -2.1739    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -2.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    0.8261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -2.1739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859   -0.6739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859   -1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    1.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    2.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878    2.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5508   -0.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228   -0.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865    1.2223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998   -3.1739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -3.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4398   -3.1739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522    2.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    3.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    3.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    2.8095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  2  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7333999

> <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>
AAADccBzMABgAAAAAAAAAAAAAAAAASAAAAAsAAAAAAAAAAABgAAAHgQQAAAADACB0AQzAYPAAAiMAiFSEACDAIAgCBlIiBkIAMiIICqoURCEAAAogwIoiYcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H10N2O2S2/c1-6-3-4-7(17-6)5-8-9(14)12-11(16)13(2)10(8)15/h3-5H,1-2H3,(H,12,14,16)/b8-5+

> <PUBCHEM_IUPAC_INCHIKEY>
ZKLGAMDQZLXKJG-VMPITWQZSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
266.01836991

> <PUBCHEM_MOLECULAR_FORMULA>
C11H10N2O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
266.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(S1)C=C2C(=O)NC(=S)N(C2=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(S1)/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  10  8
1  14  8
10  13  8
13  16  8
14  16  8

$$$$