44162958
  -OEChem-05132413082D

 30 31  0     0  0  0  0  0  0999 V2000
    2.8660    4.2500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -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
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    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
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7500    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
    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    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
    5.4641   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  8  2  0  0  0  0
  3 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 18  2  0  0  0  0
 15 25  1  0  0  0  0
 16 20  2  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
44162958

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
491

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAEAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgBAAAABrADBmAQxAIMAAACoAiFSNACCAAEgAAQJiAEIAOgIICqIWRCEIAAghgCIi5cAgAAOAgAAAAAAAAAEAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E)-1-allyl-5-[(4-bromophenyl)methylene]-4,6-dioxo-pyrimidin-2-olate

> <PUBCHEM_IUPAC_CAS_NAME>
(5E)-5-[(4-bromophenyl)methylidene]-4,6-dioxo-1-prop-2-enyl-2-pyrimidinolate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>E</I>)-5-[(4-bromophenyl)methylidene]-4,6-dioxo-1-prop-2-enylpyrimidin-2-olate

> <PUBCHEM_IUPAC_NAME>
(5E)-5-[(4-bromophenyl)methylidene]-4,6-dioxo-1-prop-2-enylpyrimidin-2-olate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5E)-5-[(4-bromophenyl)methylidene]-4,6-bis(oxidanylidene)-1-prop-2-enyl-pyrimidin-2-olate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-1-allyl-5-(4-bromobenzylidene)-4,6-diketo-pyrimidin-2-olate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H11BrN2O3/c1-2-7-17-13(19)11(12(18)16-14(17)20)8-9-3-5-10(15)6-4-9/h2-6,8H,1,7H2,(H,16,18,20)/p-1/b11-8+

> <PUBCHEM_IUPAC_INCHIKEY>
SBRZBPFNXZZMFR-DHZHZOJOSA-M

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
332.98748

> <PUBCHEM_MOLECULAR_FORMULA>
C14H10BrN2O3-

> <PUBCHEM_MOLECULAR_WEIGHT>
334.14

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCN1C(=O)C(=CC2=CC=C(C=C2)Br)C(=O)N=C1[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCN1C(=O)/C(=C/C2=CC=C(C=C2)Br)/C(=O)N=C1[O-]

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.98748

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  14  8
11  15  8
14  17  8
15  18  8
17  19  8
18  19  8

$$$$