58306274
  -OEChem-05112408102D

 39 42  0     0  0  0  0  0  0999 V2000
    9.8349    2.9468    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    1.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3246   -2.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030    0.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    0.6333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138   -1.0615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -1.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    1.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -0.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    2.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    2.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101    3.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1886    3.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272   -3.8565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156   -3.5988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.4849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -0.2682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.2949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279   -1.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9598    1.3286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2928    2.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7960    3.7401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3812    4.0742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  2  0  0  0  0
  4 21  2  0  0  0  0
  5 16  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58306274

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
699

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAEAAAAAAAAAAAAAAAAQAAAAA8YIAAAAAAAEABQAAAHgBQAAABrAiBmAAxwIPAAACIAiVSUACCAAAhAgQIiAEAZOiIICrI0ZGEIAhohSLIy7cQgIAOgAAAAAEQAAAAAAAAAiAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E)-1-(3-bromophenyl)-5-(3H-inden-1-ylmethylene)hexahydropyrimidine-2,4,6-trione

> <PUBCHEM_IUPAC_CAS_NAME>
(5E)-1-(3-bromophenyl)-5-(3H-inden-1-ylmethylidene)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>E</I>)-1-(3-bromophenyl)-5-(3<I>H</I>-inden-1-ylmethylidene)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME>
(5E)-1-(3-bromophenyl)-5-(3H-inden-1-ylmethylidene)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5E)-1-(3-bromophenyl)-5-(3H-inden-1-ylmethylidene)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-1-(3-bromophenyl)-5-(3H-inden-1-ylmethylene)barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H13BrN2O3/c21-14-5-3-6-15(11-14)23-19(25)17(18(24)22-20(23)26)10-13-9-8-12-4-1-2-7-16(12)13/h1-7,9-11H,8H2,(H,22,24,26)/b17-10+

> <PUBCHEM_IUPAC_INCHIKEY>
AGWZTAJPPDFXNU-LICLKQGHSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
408.01095

> <PUBCHEM_MOLECULAR_FORMULA>
C20H13BrN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
409.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C=C(C2=CC=CC=C21)C=C3C(=O)NC(=O)N(C3=O)C4=CC(=CC=C4)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C=C(C2=CC=CC=C21)/C=C/3\C(=O)NC(=O)N(C3=O)C4=CC(=CC=C4)Br

> <PUBCHEM_CACTVS_TPSA>
66.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.01095

> <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>
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>
14  17  8
15  18  8
17  18  8
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8
7  14  8
7  8  8
8  15  8

$$$$