886505
  -OEChem-05042421572D

 41 43  0     0  0  0  0  0  0999 V2000
    3.6750   -0.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391   -0.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    4.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -0.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    0.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    3.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965   -4.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950   -5.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041   -1.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100   -1.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100    1.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631   -5.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100   -5.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831   -4.7325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381    0.9206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2120    2.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    2.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    4.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    5.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    5.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4 22  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  2  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  3  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  3  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
886505

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
603

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgAQAAAADAyhmAIzxIPABECIAq1S0ACCCAAlIgAIiAEGbMiMJjrM9ZuGOSjsxTPI6aeYgIAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-ethylphenyl)-5-[3-(2-furyl)prop-2-enylidene]hexahydropyrimidine-2,4,6-trione

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-ethylphenyl)-5-[3-(2-furyl)prop-2-enylidene]barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16N2O4/c1-2-13-8-10-14(11-9-13)21-18(23)16(17(22)20-19(21)24)7-3-5-15-6-4-12-25-15/h3-12H,2H2,1H3,(H,20,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
VEBQWOYTHCITLV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
336.11100700

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
336.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=C(C=C1)N2C(=O)C(=CC=CC3=CC=CO3)C(=O)NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=C(C=C1)N2C(=O)C(=CC=CC3=CC=CO3)C(=O)NC2=O

> <PUBCHEM_CACTVS_TPSA>
79.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.11100700

> <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>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  14  8
15  19  1
20  21  1
22  23  8
23  24  8
24  25  8
4  22  8
4  25  8
7  10  8
7  11  8
8  13  8
8  14  8

$$$$