21215571
  -OEChem-05062405272D

 46 49  0     0  0  0  0  0  0999 V2000
    4.5981   -5.7694    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    5.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    5.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    4.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    4.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725    5.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012    6.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308    6.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596    5.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850    4.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2414    5.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906    5.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470    4.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 20  2  0  0  0  0
  3 21  2  0  0  0  0
  4 23  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 20  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 21  1  0  0  0  0
  7 23  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  2  0  0  0  0
 14 38  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21215571

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
658

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAEAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAABQAAAHgBQAAABrAjBmAQxwIPAAACIAiVSUACCAAAhAgQIiAEIZOiIICrI0ZGEIAhohSLIy7cQgAAOCAAgAAAAAAAQAEAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E)-1-(4-bromophenyl)-5-[(4-pyrrolidin-1-ylphenyl)methylene]hexahydropyrimidine-2,4,6-trione

> <PUBCHEM_IUPAC_CAS_NAME>
(5E)-1-(4-bromophenyl)-5-[[4-(1-pyrrolidinyl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione

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

> <PUBCHEM_IUPAC_NAME>
(5E)-1-(4-bromophenyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-1-(4-bromophenyl)-5-(4-pyrrolidinobenzylidene)barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18BrN3O3/c22-15-5-9-17(10-6-15)25-20(27)18(19(26)23-21(25)28)13-14-3-7-16(8-4-14)24-11-1-2-12-24/h3-10,13H,1-2,11-12H2,(H,23,26,28)/b18-13+

> <PUBCHEM_IUPAC_INCHIKEY>
ITCHEYBSKABSEZ-QGOAFFKASA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
439.05315

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18BrN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
440.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(C1)C2=CC=C(C=C2)C=C3C(=O)NC(=O)N(C3=O)C4=CC=C(C=C4)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(C1)C2=CC=C(C=C2)/C=C/3\C(=O)NC(=O)N(C3=O)C4=CC=C(C=C4)Br

> <PUBCHEM_CACTVS_TPSA>
69.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
439.05315

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
12  13  8
12  14  8
13  16  8
14  17  8
15  16  8
15  17  8
22  24  8
22  25  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$