52095688
  -OEChem-05112412502D

 40 43  0     0  0  0  0  0  0999 V2000
    2.0680    3.5600    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.2854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.1071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.7729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 31  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 33  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 17  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  2  0  0  0  0
 12 21  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 32  1  0  0  0  0
 21 25  1  0  0  0  0
 21 34  1  0  0  0  0
 22 26  1  0  0  0  0
 22 35  1  0  0  0  0
 23 27  2  0  0  0  0
 23 36  1  0  0  0  0
 24 25  2  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 28  2  0  0  0  0
 26 39  1  0  0  0  0
 27 28  1  0  0  0  0
 27 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52095688

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
782

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAEAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgBQAAABrAiBmAAxwIPAAACIAiVSUACCAAAhAgQIiAEAZOiIICrI0ZGEIAholSLIy7cQgAAOAAAgAAACAAAAAEAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z)-1-(4-bromophenyl)-5-[(2-oxo-1H-quinolin-3-yl)methylene]hexahydropyrimidine-2,4,6-trione

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z)-1-(4-bromophenyl)-5-[(2-oxo-1H-quinolin-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>)-1-(4-bromophenyl)-5-[(2-oxo-1<I>H</I>-quinolin-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME>
(5Z)-1-(4-bromophenyl)-5-[(2-oxo-1H-quinolin-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z)-1-(4-bromophenyl)-5-[(2-oxidanylidene-1H-quinolin-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z)-1-(4-bromophenyl)-5-[(2-keto-1H-quinolin-3-yl)methylene]barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H12BrN3O4/c21-13-5-7-14(8-6-13)24-19(27)15(18(26)23-20(24)28)10-12-9-11-3-1-2-4-16(11)22-17(12)25/h1-10H,(H,22,25)(H,23,26,28)/b15-10-

> <PUBCHEM_IUPAC_INCHIKEY>
LZFAPWLTVGOEMK-GDNBJRDFSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
437.00112

> <PUBCHEM_MOLECULAR_FORMULA>
C20H12BrN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
438.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=C(C(=O)N2)C=C3C(=O)NC(=O)N(C3=O)C4=CC=C(C=C4)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=C(C(=O)N2)/C=C\3/C(=O)NC(=O)N(C3=O)C4=CC=C(C=C4)Br

> <PUBCHEM_CACTVS_TPSA>
95.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
437.00112

> <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>
11  12  8
11  14  8
11  20  8
12  21  8
16  22  8
16  23  8
20  24  8
21  25  8
22  26  8
23  27  8
24  25  8
26  28  8
27  28  8
7  12  8
7  17  8
9  14  8
9  17  8

$$$$