5342812
  -OEChem-05092408562D

 34 36  0     0  0  0  0  0  0999 V2000
    5.4434    0.3626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659    3.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524   -3.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9844   -0.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7165   -3.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5316    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1810    1.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9844   -3.2252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8505   -1.7252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    2.7226    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1646    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524    1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524   -0.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524    1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    2.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714    3.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0614    0.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524   -1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1184   -1.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    2.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    3.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    3.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1184   -2.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9844   -1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8505   -2.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1168    1.8152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179    1.4517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6511    0.1710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155   -1.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357    4.4116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    4.2423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9844   -3.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3874   -1.4152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8180    3.7071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  2 34  1  0  0  0  0
  3 23  2  0  0  0  0
  4 24  2  0  0  0  0
  5 25  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 23  1  0  0  0  0
  8 25  1  0  0  0  0
  8 32  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 33  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  2  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 20  2  0  0  0  0
 15 27  1  0  0  0  0
 16 21  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 30  1  0  0  0  0
 22 31  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
5342812

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
620

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgAUCAAADAyBmAAxxoLQRkCJAqVSUwCCCAAkIgAoiAEGbMqMJz6O9ZuGeWDt5TMI+Ye8yPCOAEAAQAAIAAAAgACAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[[5-(2-hydroxy-5-nitro-phenyl)-2-furyl]methylene]hexahydropyrimidine-2,4,6-trione

> <PUBCHEM_IUPAC_CAS_NAME>
5-[[5-(2-hydroxy-5-nitrophenyl)-2-furanyl]methylidene]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME>
5-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[[5-(5-nitro-2-oxidanyl-phenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[[5-(2-hydroxy-5-nitro-phenyl)-2-furyl]methylene]barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H9N3O7/c19-11-3-1-7(18(23)24)5-9(11)12-4-2-8(25-12)6-10-13(20)16-15(22)17-14(10)21/h1-6,19H,(H2,16,17,20,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
JQOYDFAGRLEALB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
343.04404963

> <PUBCHEM_MOLECULAR_FORMULA>
C15H9N3O7

> <PUBCHEM_MOLECULAR_WEIGHT>
343.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1[N+](=O)[O-])C2=CC=C(O2)C=C3C(=O)NC(=O)NC3=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1[N+](=O)[O-])C2=CC=C(O2)C=C3C(=O)NC(=O)NC3=O)O

> <PUBCHEM_CACTVS_TPSA>
155

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.04404963

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1  12  8
1  13  8
11  15  8
11  16  8
12  14  8
13  17  8
14  17  8
15  20  8
16  21  8
20  22  8
21  22  8

$$$$