6538535
  -OEChem-05072401292D

 40 42  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
    4.6261    0.3261    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
    5.4921   -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    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
    6.3582   -0.6739    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
    4.5691    2.4139    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
    4.2601    3.3649    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
    6.3582   -2.6739    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
    5.4921   -4.1739    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
    4.8479    4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -4.1739    0.0000 C   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
    5.1588    2.2223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892   -2.3639    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
    6.8951   -2.3639    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
    5.4921   -4.7939    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
    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
    3.4501   -3.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231   -4.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0701   -4.7109    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 10  2  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 14  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 16  1  0  0  0  0
  9 19  2  0  0  0  0
 11 25  1  0  0  0  0
 12 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 23  1  0  0  0  0
 18 21  1  0  0  0  0
 18 24  1  0  0  0  0
 19 22  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  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
M  END
> <PUBCHEM_COMPOUND_CID>
6538535

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
586

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgAQAAAADAyBmAAzxIPABECIAqVSUACCCAAlIgAIiAEGbMiMJjrM9ZuGOSjsxTPI6aeYgAAOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16N2O4/c1-10-5-4-6-14(7-10)20-17(22)15(16(21)19-18(20)23)9-13-8-11(2)24-12(13)3/h4-9H,1-3H3,(H,19,21,23)/b15-9+

> <PUBCHEM_IUPAC_INCHIKEY>
YYDQWXJGJGPYCK-OQLLNIDSSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
324.11100700

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
324.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC=C1)N2C(=O)C(=CC3=C(OC(=C3)C)C)C(=O)NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC=C1)N2C(=O)/C(=C/C3=C(OC(=C3)C)C)/C(=O)NC2=O

> <PUBCHEM_CACTVS_TPSA>
79.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
324.11100700

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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
15  17  8
16  18  8
18  21  8
19  22  8
21  22  8
8  12  8
8  15  8
9  16  8
9  19  8

$$$$