21374294
  -OEChem-05132419132D

 44 46  0     0  0  0  0  0  0999 V2000
    3.2601    4.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -3.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242    0.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    3.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    0.0761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    1.5761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    1.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    3.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    3.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    0.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    3.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    4.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    5.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -4.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -5.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231    1.7661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588    3.4723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951    1.8861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892   -1.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951   -1.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892   -2.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951   -2.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    3.9445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    3.1632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    2.7652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494    5.0595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123    5.9255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463    5.7884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9687   -4.5316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5702   -3.8413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7382   -5.4239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -6.0439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9782   -5.4239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 10 18  2  0  0  0  0
 10 19  1  0  0  0  0
 12 27  1  0  0  0  0
 13 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 24  1  0  0  0  0
 18 21  1  0  0  0  0
 18 30  1  0  0  0  0
 19 22  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21374294

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
609

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgAQAAAADAyhmAIzxoPABECIAqVSUACCCAAlIgAIiAEGbMiMJjrM9ZuGOSjsxTPI6ae4QAAOAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18N2O5/c1-4-25-15-7-5-14(6-8-15)21-18(23)16(17(22)20-19(21)24)10-13-9-11(2)26-12(13)3/h5-10H,4H2,1-3H3,(H,20,22,24)/b16-10+

> <PUBCHEM_IUPAC_INCHIKEY>
JELRONAZSNYEAN-MHWRWJLKSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
354.12157168

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
354.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)N2C(=O)C(=CC3=C(OC(=C3)C)C)C(=O)NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)N2C(=O)/C(=C/C3=C(OC(=C3)C)C)/C(=O)NC2=O

> <PUBCHEM_CACTVS_TPSA>
88.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.12157168

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  13  8
1  17  8
10  18  8
10  19  8
16  17  8
18  21  8
19  22  8
20  21  8
20  22  8
9  13  8
9  16  8

$$$$