22775754
  -OEChem-04192415262D

 41 43  0     0  0  0  0  0  0999 V2000
    8.0622   -3.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  2  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 29  1  0  0  0  0
 15 20  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22775754

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
641

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAEAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgBQAAABrAiBmAAzwIPAAACIAiVSUACCAAAhAgQIiAEAZOiIICrI0ZGEIAhohSLIy7cQgAAOAAAgAAAAAAAAAEAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z)-1-(4-bromophenyl)-5-[(E)-2-methyl-3-phenyl-prop-2-enylidene]hexahydropyrimidine-2,4,6-trione

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z)-1-(4-bromophenyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>)-1-(4-bromophenyl)-5-[(<I>E</I>)-2-methyl-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME>
(5Z)-1-(4-bromophenyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z)-1-(4-bromophenyl)-5-[(E)-2-methyl-3-phenyl-prop-2-enylidene]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z)-1-(4-bromophenyl)-5-[(E)-2-methyl-3-phenyl-prop-2-enylidene]barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H15BrN2O3/c1-13(11-14-5-3-2-4-6-14)12-17-18(24)22-20(26)23(19(17)25)16-9-7-15(21)8-10-16/h2-12H,1H3,(H,22,24,26)/b13-11+,17-12-

> <PUBCHEM_IUPAC_INCHIKEY>
RYBJEHCXJKPELE-YMGXUNRSSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
410.02660

> <PUBCHEM_MOLECULAR_FORMULA>
C20H15BrN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
411.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CC1=CC=CC=C1)C=C2C(=O)NC(=O)N(C2=O)C3=CC=C(C=C3)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C\C1=CC=CC=C1)/C=C\2/C(=O)NC(=O)N(C2=O)C3=CC=C(C=C3)Br

> <PUBCHEM_CACTVS_TPSA>
66.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.02660

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
14  19  8
15  20  8
17  22  8
17  23  8
19  21  8
20  21  8
22  24  8
23  25  8
24  26  8
25  26  8
9  14  8
9  15  8

$$$$