17019827
  -OEChem-05112408442D

 42 44  0     0  0  0  0  0  0999 V2000
    2.0000    1.7500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    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
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    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
    2.8660    3.2500    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
    3.7320    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 13  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  1  0  0  0  0
 17 34  1  0  0  0  0
 18 22  2  0  0  0  0
 18 35  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  2  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17019827

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
602

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAEAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgBQAAABrAiBmAQzwIPAAACIAiVSUACCAAAhAgQIiAEIZOiIICrI0ZGEIAholyLIy1cQgAAOAAAAAAAAAAgAAAAAAAAAEAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(2-bromoanilino)-phenyl-methylene]-1,3-dimethyl-hexahydropyrimidine-2,4,6-trione

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(2-bromoanilino)-phenylmethylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(2-bromoanilino)-phenylmethylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME>
5-[(2-bromoanilino)-phenylmethylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(2-bromoanilino)-phenyl-methylene]-1,3-dimethyl-barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16BrN3O3/c1-22-17(24)15(18(25)23(2)19(22)26)16(12-8-4-3-5-9-12)21-14-11-7-6-10-13(14)20/h3-11,21H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZNWRNNJIZPSIPW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
413.03750

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16BrN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
414.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=O)C(=C(C2=CC=CC=C2)NC3=CC=CC=C3Br)C(=O)N(C1=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=O)C(=C(C2=CC=CC=C2)NC3=CC=CC=C3Br)C(=O)N(C1=O)C

> <PUBCHEM_CACTVS_TPSA>
69.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.03750

> <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>
0

> <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  17  8
12  18  8
14  19  8
14  20  8
17  21  8
18  22  8
19  24  8
20  25  8
21  23  8
22  23  8
24  26  8
25  26  8

$$$$