9537612
  -OEChem-04262414522D

 54 56  0     0  0  0  0  0  0999 V2000
    2.0000    2.7500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    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
    8.9282   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.7500    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
    4.5981    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  7 47  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 16  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 12 17  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  2  0  0  0  0
 21 46  1  0  0  0  0
 22 25  2  0  0  0  0
 22 48  1  0  0  0  0
 23 25  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 50  1  0  0  0  0
 26 28  1  0  0  0  0
 26 51  1  0  0  0  0
 27 29  2  0  0  0  0
 27 52  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9537612

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
660

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAEAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgBQAAABrAjBmAQzwIPAAACIAiVWUACCAAAhAgQIiIEIZOiIICrI0ZGEIAholyLIytcQgIAOAAAAAAEAAAAAAAAAAgAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E)-5-[(3-bromoanilino)methylene]-1-butyl-3-(2-phenylethyl)hexahydropyrimidine-2,4,6-trione

> <PUBCHEM_IUPAC_CAS_NAME>
(5E)-5-[(3-bromoanilino)methylidene]-1-butyl-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione

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

> <PUBCHEM_IUPAC_NAME>
(5E)-5-[(3-bromoanilino)methylidene]-1-butyl-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5E)-5-[[(3-bromophenyl)amino]methylidene]-1-butyl-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-5-[(3-bromoanilino)methylene]-1-butyl-3-phenethyl-barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24BrN3O3/c1-2-3-13-26-21(28)20(16-25-19-11-7-10-18(24)15-19)22(29)27(23(26)30)14-12-17-8-5-4-6-9-17/h4-11,15-16,25H,2-3,12-14H2,1H3/b20-16+

> <PUBCHEM_IUPAC_INCHIKEY>
YEXVMMIGYKWLAN-CAPFRKAQSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
469.10010

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24BrN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
470.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCN1C(=O)C(=CNC2=CC(=CC=C2)Br)C(=O)N(C1=O)CCC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCN1C(=O)/C(=C\NC2=CC(=CC=C2)Br)/C(=O)N(C1=O)CCC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
69.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
469.10010

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
17  20  8
17  21  8
20  22  8
21  23  8
22  25  8
23  25  8
24  26  8
24  27  8
26  28  8
27  29  8
28  30  8
29  30  8

$$$$