676834
  -OEChem-05142401542D

 26 27  0     0  0  0  0  0  0999 V2000
    6.3301   -2.9400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0600    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  6 25  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 26  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13 18  2  0  0  0  0
 13 22  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
676834

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
453

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzOABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgQUAAAADAiBmAAxwILQQACNAiVSUwCCAAAgAgkoiAEAZMqIICqI0ZGEIABogQIIyYcQgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(4-nitrobenzylidene)-2-thioxo-hexahydropyrimidine-4,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H7N3O4S/c15-9-8(10(16)13-11(19)12-9)5-6-1-3-7(4-2-6)14(17)18/h1-5H,(H2,12,13,15,16,19)

> <PUBCHEM_IUPAC_INCHIKEY>
NUXLIUKKUOCVQG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
277.01572689

> <PUBCHEM_MOLECULAR_FORMULA>
C11H7N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
277.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C=C2C(=O)NC(=S)NC2=O)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C=C2C(=O)NC(=S)NC2=O)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
136

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
277.01572689

> <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>
0

> <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>
12  17  8
13  18  8
16  17  8
16  18  8
9  12  8
9  13  8

$$$$