6538528
  -OEChem-04242414542D

 43 45  0     0  0  0  0  0  0999 V2000
    3.2601    3.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242   -1.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    1.8261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -1.1739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    0.3261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    2.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    2.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1586   -1.6990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3616   -1.6990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231    0.5161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951   -2.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892   -3.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951    0.6361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588    2.2223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951   -3.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840   -2.1370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -2.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040   -3.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -4.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    2.6945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.9132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    1.5152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494    3.8095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123    4.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463    4.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  2  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 17  1  0  0  0  0
 10 21  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 28  1  0  0  0  0
 15 20  1  0  0  0  0
 15 29  1  0  0  0  0
 16 22  1  0  0  0  0
 16 30  1  0  0  0  0
 18 24  1  0  0  0  0
 19 23  2  0  0  0  0
 19 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6538528

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
600

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgAQAAAADAyBmAAzxIPABECIAqVSUACCCAAlIgAIiAEGbMiMJjrM9ZuGOSjsxTPI6aeYgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E)-5-[(2,5-dimethyl-3-furyl)methylene]-1-(2-ethylphenyl)hexahydropyrimidine-2,4,6-trione

> <PUBCHEM_IUPAC_CAS_NAME>
(5E)-5-[(2,5-dimethyl-3-furanyl)methylidene]-1-(2-ethylphenyl)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>E</I>)-5-[(2,5-dimethylfuran-3-yl)methylidene]-1-(2-ethylphenyl)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME>
(5E)-5-[(2,5-dimethylfuran-3-yl)methylidene]-1-(2-ethylphenyl)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5E)-5-[(2,5-dimethylfuran-3-yl)methylidene]-1-(2-ethylphenyl)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-5-[(2,5-dimethyl-3-furyl)methylene]-1-(2-ethylphenyl)barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18N2O4/c1-4-13-7-5-6-8-16(13)21-18(23)15(17(22)20-19(21)24)10-14-9-11(2)25-12(14)3/h5-10H,4H2,1-3H3,(H,20,22,24)/b15-10+

> <PUBCHEM_IUPAC_INCHIKEY>
OFGUHSIXXTUNQN-XNTDXEJSSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
338.12665706

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
338.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=CC=C1N2C(=O)C(=CC3=C(OC(=C3)C)C)C(=O)NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=CC=C1N2C(=O)/C(=C/C3=C(OC(=C3)C)C)/C(=O)NC2=O

> <PUBCHEM_CACTVS_TPSA>
79.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.12665706

> <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>
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  18  8
1  23  8
12  18  8
12  19  8
15  20  8
16  22  8
19  23  8
20  22  8
7  15  8
7  8  8
8  16  8

$$$$