54728820
  -OEChem-05092402432D

 29 30  0     0  0  0  0  0  0999 V2000
    6.3301    0.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 29  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6 18  2  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54728820

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
522

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAGAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIQCAAADAaBmCAxAILAAgCIAiFSEACCAAAgJQAIiAEAAsiIJCqJUxCEMAAohSIImQcAgAAOBAAAAACBAAAIAAAAAQIAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(E)-3-(2,4-dichlorophenyl)-1-hydroxy-prop-2-enylidene]barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H8Cl2N2O4/c14-7-3-1-6(8(15)5-7)2-4-9(18)10-11(19)16-13(21)17-12(10)20/h1-5,18H,(H2,16,17,19,20,21)/b4-2+

> <PUBCHEM_IUPAC_INCHIKEY>
PKCFVISBINSVBA-DUXPYHPUSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
325.9861121

> <PUBCHEM_MOLECULAR_FORMULA>
C13H8Cl2N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
327.12

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

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

> <PUBCHEM_CACTVS_TPSA>
95.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.9861121

> <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>
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>
11  16  8
11  17  8
16  19  8
17  20  8
19  21  8
20  21  8

$$$$