2058743
  -OEChem-04262410422D

 42 43  0     0  0  0  0  0  0999 V2000
    2.0000    2.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4 16  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  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 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2058743

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
516

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIQAAAADQLBmCQzAIPAAACIAiFSEACCAAAgBQAIiAEIAsiIICqJ0xCEIAAohyKIiYcQgAAOAAAAAAABAAAAAAAAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E)-5-[(2-chlorophenyl)methylene]-1-isohexyl-hexahydropyrimidine-2,4,6-trione

> <PUBCHEM_IUPAC_CAS_NAME>
(5E)-5-[(2-chlorophenyl)methylidene]-1-(4-methylpentyl)-1,3-diazinane-2,4,6-trione

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

> <PUBCHEM_IUPAC_NAME>
(5E)-5-[(2-chlorophenyl)methylidene]-1-(4-methylpentyl)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5E)-5-[(2-chlorophenyl)methylidene]-1-(4-methylpentyl)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-5-(2-chlorobenzylidene)-1-isohexyl-barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19ClN2O3/c1-11(2)6-5-9-20-16(22)13(15(21)19-17(20)23)10-12-7-3-4-8-14(12)18/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,19,21,23)/b13-10+

> <PUBCHEM_IUPAC_INCHIKEY>
WCVQGGJLSNTVBJ-JLHYYAGUSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
334.1084202

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19ClN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
334.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCN1C(=O)C(=CC2=CC=CC=C2Cl)C(=O)NC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCN1C(=O)/C(=C/C2=CC=CC=C2Cl)/C(=O)NC1=O

> <PUBCHEM_CACTVS_TPSA>
66.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.1084202

> <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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8

$$$$