1717871
  -OEChem-04202400312D

 31 32  0     0  0  0  0  0  0999 V2000
    4.2704    3.1897    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6689   -0.2218    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4784   -1.1294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4185   -0.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6865    2.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6865   -0.6897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5525    0.8103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8204    0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8204   -0.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6865   -1.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5525   -0.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    1.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6865    1.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696    1.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    2.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268    0.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5525   -2.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428    2.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420    0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5525   -3.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759   -1.5820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4744   -2.2723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    1.9303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0894    1.1203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0894   -1.8797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308    3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435    0.4166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.9390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0156   -3.4997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0894   -3.4997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  2  0  0  0  0
  5 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 21  2  0  0  0  0
 17 26  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
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1717871

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
508

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAGAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIQAAAADALBmCQxAIPAAACIAiFSEACCAAAgBQAIiAEIAsiIICqJUxCEIAAohyKIiYcAgAAOAAAAAACBAAAAAAAAAQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z)-1-allyl-5-[(2,6-dichlorophenyl)methylene]hexahydropyrimidine-2,4,6-trione

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z)-5-[(2,6-dichlorophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

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

> <PUBCHEM_IUPAC_NAME>
(5Z)-5-[(2,6-dichlorophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z)-5-[[2,6-bis(chloranyl)phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z)-1-allyl-5-(2,6-dichlorobenzylidene)barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H10Cl2N2O3/c1-2-6-18-13(20)9(12(19)17-14(18)21)7-8-10(15)4-3-5-11(8)16/h2-5,7H,1,6H2,(H,17,19,21)/b9-7-

> <PUBCHEM_IUPAC_INCHIKEY>
ONJPPRIDYWFXMV-CLFYSBASSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
324.0068476

> <PUBCHEM_MOLECULAR_FORMULA>
C14H10Cl2N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
325.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCN1C(=O)C(=CC2=C(C=CC=C2Cl)Cl)C(=O)NC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCN1C(=O)/C(=C\C2=C(C=CC=C2Cl)Cl)/C(=O)NC1=O

> <PUBCHEM_CACTVS_TPSA>
66.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
324.0068476

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
14  16  8
15  18  8
16  19  8
18  20  8
19  20  8

$$$$