690389
  -OEChem-05062400522D

 25 26  0     0  0  0  0  0  0999 V2000
    3.6180    2.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -2.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    0.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391   -2.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -2.7094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -1.2094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -2.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -2.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    3.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    3.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -1.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -3.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100   -0.8994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2120    0.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    0.4806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    2.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    3.8310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    3.8310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4 13  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
690389

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
403

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAASAAAAAsAAAAAAAAAAABgAAAHgAQAAAADAShkAIxBILABECIAqlSkACCCAAkIAAIiAEGCMiMJjqMdRqGGSCsxTMIqYaIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(E)-3-(2-furyl)prop-2-enylidene]hexahydropyrimidine-2,4,6-trione

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(E)-3-(2-furanyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(<I>E</I>)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME>
5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(E)-3-(2-furyl)prop-2-enylidene]barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H8N2O4/c14-9-8(10(15)13-11(16)12-9)5-1-3-7-4-2-6-17-7/h1-6H,(H2,12,13,14,15,16)/b3-1+

> <PUBCHEM_IUPAC_INCHIKEY>
PRGJOMANJQAXIH-HNQUOIGGSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
232.04840674

> <PUBCHEM_MOLECULAR_FORMULA>
C11H8N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
232.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=COC(=C1)C=CC=C2C(=O)NC(=O)NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=COC(=C1)/C=C/C=C2C(=O)NC(=O)NC2=O

> <PUBCHEM_CACTVS_TPSA>
88.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
232.04840674

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1  12  8
1  17  8
12  15  8
15  16  8
16  17  8

$$$$