4603738
  -OEChem-04162401172D

 30 31  0     0  0  0  0  0  0999 V2000
    8.9282   -2.9400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5600    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  6 28  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 15  2  3  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 19  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  2  0  0  0  0
 19 27  1  0  0  0  0
 20 30  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
4603738

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
528

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgQUAAAADAiBmAAxwILQQACNAiVSUwCCAAAgAgkoiAEAZMqIICqI0ZGEIABogQIIyYcQgAAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[3-(2-nitrophenyl)prop-2-enylidene]-2-thioxo-hexahydropyrimidine-4,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
5-[3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_NAME>
5-[3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[3-(2-nitrophenyl)prop-2-enylidene]-2-thioxo-hexahydropyrimidine-4,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H9N3O4S/c17-11-9(12(18)15-13(21)14-11)6-3-5-8-4-1-2-7-10(8)16(19)20/h1-7H,(H2,14,15,17,18,21)

> <PUBCHEM_IUPAC_INCHIKEY>
UUIOARJXFFJUBP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
303.03137695

> <PUBCHEM_MOLECULAR_FORMULA>
C13H9N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
303.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C=CC=C2C(=O)NC(=S)NC2=O)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C=CC=C2C(=O)NC(=S)NC2=O)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
136

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
303.03137695

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  18  8
12  15  1
14  19  8
18  20  8
19  20  8
9  11  8
9  14  8

$$$$