51051580
  -OEChem-04262408182D

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    8.1301   -6.7500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1301    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9132   -4.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.9171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -4.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3762    6.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
51051580

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
734

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAEAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACxUAAAHgBQAAABrAjhmAYzwIPABACIAiVSUACCAAAlAgQIiIEIZOiIIDrA1ZGEIYhqlyLIy/cYiACOQgAAAAACAACEAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[1-[(4-bromophenyl)methyl]-2,4-dioxo-quinazolin-3-yl]methyl]-N-(3-methoxypropyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[1-[(4-bromophenyl)methyl]-2,4-dioxo-3-quinazolinyl]methyl]-N-(3-methoxypropyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[1-[(4-bromophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-<I>N</I>-(3-methoxypropyl)benzamide

> <PUBCHEM_IUPAC_NAME>
4-[[1-[(4-bromophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(3-methoxypropyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[1-[(4-bromophenyl)methyl]-2,4-bis(oxidanylidene)quinazolin-3-yl]methyl]-N-(3-methoxypropyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[1-(4-bromobenzyl)-2,4-diketo-quinazolin-3-yl]methyl]-N-(3-methoxypropyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H26BrN3O4/c1-35-16-4-15-29-25(32)21-11-7-19(8-12-21)18-31-26(33)23-5-2-3-6-24(23)30(27(31)34)17-20-9-13-22(28)14-10-20/h2-3,5-14H,4,15-18H2,1H3,(H,29,32)

> <PUBCHEM_IUPAC_INCHIKEY>
DNHXGEMHXPKIPG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
535.11067

> <PUBCHEM_MOLECULAR_FORMULA>
C27H26BrN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
536.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCCNC(=O)C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3N(C2=O)CC4=CC=C(C=C4)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCCCNC(=O)C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3N(C2=O)CC4=CC=C(C=C4)Br

> <PUBCHEM_CACTVS_TPSA>
79

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
535.11067

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
10  14  8
10  18  8
15  20  8
15  21  8
16  19  8
17  24  8
17  25  8
18  22  8
19  22  8
20  26  8
21  27  8
23  26  8
23  27  8
24  31  8
25  32  8
31  33  8
32  33  8
6  12  8
6  9  8
7  12  8
7  14  8
9  10  8
9  16  8

$$$$