7333765
  -OEChem-05142407572D

 28 29  0     0  0  0  0  0  0999 V2000
    2.0000    3.9239    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    2.1639    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519   -1.4239    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -1.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    1.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -1.4239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    0.0761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859   -0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    0.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    0.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    1.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859   -2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788    2.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    3.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878    3.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859   -3.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2093   -2.3163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078   -3.0065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5508    0.2661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228    0.3861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228   -2.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891    1.9723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522    3.6165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1489   -4.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228   -4.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  2  0  0  0  0
  4  9  2  0  0  0  0
  5 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 15 19  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7333765

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
478

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABgEAAAAAAAAAAAAAAAASAAAAAsAAAAAAAAAAABgAAAHgRQAAABrADF0ASxAYPAAAiMAiFSEACDAIAgCB1IiBkIAOiIICqoURCEAAAohwKoi4YAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H9BrN2O2S2/c1-2-3-15-11(17)9(10(16)14-12(15)18)5-8-4-7(13)6-19-8/h2,4-6H,1,3H2,(H,14,16,18)/b9-5+

> <PUBCHEM_IUPAC_INCHIKEY>
ARWQAVMIJZRRQL-WEVVVXLNSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
355.92888

> <PUBCHEM_MOLECULAR_FORMULA>
C12H9BrN2O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
357.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCN1C(=O)C(=CC2=CC(=CS2)Br)C(=O)NC1=S

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCN1C(=O)/C(=C/C2=CC(=CS2)Br)/C(=O)NC1=S

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
355.92888

> <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>
14  16  8
16  17  8
17  18  8
2  14  8
2  18  8

$$$$