71510615
  -OEChem-05132418342D

 34 35  0     0  0  0  0  0  0999 V2000
    4.5981    4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71510615

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
513

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIQAAAADALBmCQzAIPAAACIAiFSEACCAAAgBQAIiAEIAsiIICqJUxCEIAAohyKIiYcAgAAOAAAAIAAAAAAAAABAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E)-5-[(E)-3-(3-chlorophenyl)prop-2-enylidene]-1-ethyl-hexahydropyrimidine-2,4,6-trione

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-5-[(E)-3-(3-chlorophenyl)prop-2-enylidene]-1-ethyl-barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13ClN2O3/c1-2-18-14(20)12(13(19)17-15(18)21)8-4-6-10-5-3-7-11(16)9-10/h3-9H,2H2,1H3,(H,17,19,21)/b6-4+,12-8+

> <PUBCHEM_IUPAC_INCHIKEY>
UXEITDOWROGUOB-RZYXTZOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
304.0614700

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13ClN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
304.73

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C(=O)C(=CC=CC2=CC(=CC=C2)Cl)C(=O)NC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C(=O)/C(=C/C=C/C2=CC(=CC=C2)Cl)/C(=O)NC1=O

> <PUBCHEM_CACTVS_TPSA>
66.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.0614700

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
20  21  8

$$$$