54737478
  -OEChem-04242408102D

 41 42  0     0  0  0  0  0  0999 V2000
    2.0000   -0.1550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176   -1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162   -1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836   -2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822   -3.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503   -3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703   -2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 16  1  0  0  0  0
  4 37  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54737478

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
577

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIQCAAADAbBmCQzAIPAAgCIAiFSEACCAAAgJQAIiAEIAsiIJCqJ0xCEMAAohyKImQcAgAAOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17ClN2O4/c1-2-3-10-20-16(23)14(15(22)19-17(20)24)13(21)9-6-11-4-7-12(18)8-5-11/h4-9,21H,2-3,10H2,1H3,(H,19,22,24)/b9-6+,14-13+

> <PUBCHEM_IUPAC_INCHIKEY>
UJLPENXQZSNYIU-BDXQXIFWSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
348.0876847

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17ClN2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
348.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCN1C(=O)C(=C(C=CC2=CC=C(C=C2)Cl)O)C(=O)NC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCN1C(=O)/C(=C(\C=C\C2=CC=C(C=C2)Cl)/O)/C(=O)NC1=O

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.0876847

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8

$$$$