71509942
  -OEChem-05132405112D

 28 29  0     0  0  0  0  0  0999 V2000
    4.5981    1.0600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5 17  2  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 25  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 24  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71509942

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
480

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAGAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIQAAAADAKBmCAxAILAAACIAiFSEACCAAAgBQAIiAEAAsiIICqJUxCEIAAohSIIiYcAgAAOBAAAAACBAAAIAAAAAQIAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(E)-3-(2,4-dichlorophenyl)prop-2-enylidene]barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H8Cl2N2O3/c14-8-5-4-7(10(15)6-8)2-1-3-9-11(18)16-13(20)17-12(9)19/h1-6H,(H2,16,17,18,19,20)/b2-1+

> <PUBCHEM_IUPAC_INCHIKEY>
BNSGQRDGAOHBCQ-OWOJBTEDSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
309.9911975

> <PUBCHEM_MOLECULAR_FORMULA>
C13H8Cl2N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
311.12

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1Cl)Cl)C=CC=C2C(=O)NC(=O)NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1Cl)Cl)/C=C/C=C2C(=O)NC(=O)NC2=O

> <PUBCHEM_CACTVS_TPSA>
75.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
309.9911975

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
15  18  8
16  19  8
18  20  8
19  20  8
9  15  8
9  16  8

$$$$