52914807
  -OEChem-05142420492D

 64 67  0     0  0  0  0  0  0999 V2000
    2.0000   -3.7742    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -3.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196   -4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181   -5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4742   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8728   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -4.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -1.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -1.9171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8592   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8592   -6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -4.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8592    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -7.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651   -4.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9162    4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5176    3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2063    3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6048    4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842   -7.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312   -7.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3042   -6.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7822    5.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3836    5.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4803    6.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    7.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402    6.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  2  0  0  0  0
  4 31  2  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 56  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 15  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 15 23  2  0  0  0  0
 15 24  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 20 43  1  0  0  0  0
 21 26  1  0  0  0  0
 21 44  1  0  0  0  0
 22 27  2  0  0  0  0
 22 45  1  0  0  0  0
 23 29  1  0  0  0  0
 23 46  1  0  0  0  0
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 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 32 33  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 33 35  1  0  0  0  0
 33 54  1  0  0  0  0
 33 55  1  0  0  0  0
 34 57  1  0  0  0  0
 34 58  1  0  0  0  0
 34 59  1  0  0  0  0
 35 60  1  0  0  0  0
 35 61  1  0  0  0  0
 36 62  1  0  0  0  0
 36 63  1  0  0  0  0
 36 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52914807

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
764

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAEAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACxUAAAHgBQAAABrAjhmAYzwIPABACIAiVSUACCAAAlAgQIiIEIZOiIIDrA1ZGEIYhqlyLIy/cYiACOQgAAAAECAACEAAAAAgQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[7-bromo-2,4-dioxo-1-(p-tolylmethyl)quinazolin-3-yl]methyl]-N-(3-methoxypropyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[7-bromo-1-[(4-methylphenyl)methyl]-2,4-dioxo-3-quinazolinyl]methyl]-N-(3-methoxypropyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[7-bromo-1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-<I>N</I>-(3-methoxypropyl)benzamide

> <PUBCHEM_IUPAC_NAME>
4-[[7-bromo-1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(3-methoxypropyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[7-bromanyl-1-[(4-methylphenyl)methyl]-2,4-bis(oxidanylidene)quinazolin-3-yl]methyl]-N-(3-methoxypropyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[7-bromo-2,4-diketo-1-(4-methylbenzyl)quinazolin-3-yl]methyl]-N-(3-methoxypropyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H28BrN3O4/c1-19-4-6-20(7-5-19)17-31-25-16-23(29)12-13-24(25)27(34)32(28(31)35)18-21-8-10-22(11-9-21)26(33)30-14-3-15-36-2/h4-13,16H,3,14-15,17-18H2,1-2H3,(H,30,33)

> <PUBCHEM_IUPAC_INCHIKEY>
QPRWQRDECFYBDD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
549.12632

> <PUBCHEM_MOLECULAR_FORMULA>
C28H28BrN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
550.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)CN2C3=C(C=CC(=C3)Br)C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O)NCCCOC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)CN2C3=C(C=CC(=C3)Br)C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O)NCCCOC

> <PUBCHEM_CACTVS_TPSA>
79

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
549.12632

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
11  14  8
11  18  8
15  23  8
15  24  8
16  21  8
16  22  8
17  19  8
18  20  8
19  20  8
21  26  8
22  27  8
23  29  8
24  30  8
25  26  8
25  27  8
28  29  8
28  30  8
6  12  8
6  9  8
7  12  8
7  14  8
9  11  8
9  17  8

$$$$