54749421
  -OEChem-05082414422D

 36 37  0     0  0  0  0  0  0999 V2000
    2.0000   -0.4050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176   -1.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162   -1.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  9  2  0  0  0  0
  3 13  1  0  0  0  0
  3 34  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  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 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  3  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 14 27  1  0  0  0  0
 15 23  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54749421

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIQCAAADAbBmCQxAIPAAgCIAiFSEACCAAAgJQAIiAEIAsiIJCqJUxCEMAAohyKImQcAgAAOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13ClN2O4/c1-2-9-19-15(22)13(14(21)18-16(19)23)12(20)8-5-10-3-6-11(17)7-4-10/h2-8,20H,1,9H2,(H,18,21,23)/b8-5+,13-12?

> <PUBCHEM_IUPAC_INCHIKEY>
GCZBLUWBNLOEEA-FJYQEEKISA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
332.0563846

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13ClN2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
332.74

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

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

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.0563846

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  18  8
16  19  8
18  20  8
19  21  8
20  22  8
21  22  8
8  13  1

$$$$