7333760
  -OEChem-05082417462D

 28 29  0     0  0  0  0  0  0999 V2000
    3.8968    3.9239    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.1639    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -1.4239    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -1.4239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    0.0761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    3.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    3.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -3.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -2.3163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290   -3.0065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    0.2661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440    0.3861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440   -2.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.9723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    3.6165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8702   -4.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440   -4.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  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
 17 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>
7333760

> <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>
AAADccBzMABgEAAAAAAAAAAAAAAAASAAAAAsAAAAAAAAAAABgAAAHgRQAAABLADB0AQxAYPAAAiMAiFSEACDAIAgCB1IiBkIAOiIICqoURCEAAAohwKoi5YAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H9BrN2O2S2/c1-2-5-15-11(17)8(10(16)14-12(15)18)6-7-3-4-9(13)19-7/h2-4,6H,1,5H2,(H,14,16,18)/b8-6+

> <PUBCHEM_IUPAC_INCHIKEY>
VANDCCDUPZKNFE-SOFGYWHQSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
355.92888

> <PUBCHEM_MOLECULAR_FORMULA>
C12H9BrN2O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
357.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCN1C(=O)C(=CC2=CC=C(S2)Br)C(=O)NC1=S

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCN1C(=O)/C(=C/C2=CC=C(S2)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

$$$$