52914806
  -OEChem-04242400542D

 63 66  0     0  0  0  0  0  0999 V2000
    6.3981   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2641    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2641    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2641    4.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8841    4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2641    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2641    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6441    4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2641    4.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.9171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201   -6.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401   -5.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 22  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 39  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  2  0  0  0  0
  9 14  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 18  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  2  0  0  0  0
 14 23  2  0  0  0  0
 14 24  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 29  2  0  0  0  0
 18 30  1  0  0  0  0
 19 27  1  0  0  0  0
 19 49  1  0  0  0  0
 20 28  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 24 26  2  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  2  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 32  1  0  0  0  0
 29 57  1  0  0  0  0
 30 33  2  0  0  0  0
 30 58  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 59  1  0  0  0  0
 33 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52914806

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
745

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACxUAAAHgAQAAAADIjBmAQzwIPAAACIAiVSUACCAAAlAgAIiAEIZMiIIDrA1ZGEIYholyLIyecYiACOQAAAAAACAACAAAAAAAQAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-tert-butyl-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxo-3-quinazolinyl]methyl]benzamide

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

> <PUBCHEM_IUPAC_NAME>
N-tert-butyl-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H29N3O3/c1-19-9-11-20(12-10-19)17-30-24-8-6-5-7-23(24)26(33)31(27(30)34)18-21-13-15-22(16-14-21)25(32)29-28(2,3)4/h5-16H,17-18H2,1-4H3,(H,29,32)

> <PUBCHEM_IUPAC_INCHIKEY>
VRPPYSLVVLDZMV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
455.22089180

> <PUBCHEM_MOLECULAR_FORMULA>
C28H29N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
455.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O)NC(C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O)NC(C)(C)C

> <PUBCHEM_CACTVS_TPSA>
69.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
455.22089180

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  13  8
11  20  8
14  23  8
14  24  8
18  29  8
18  30  8
19  27  8
20  28  8
21  25  8
21  26  8
23  25  8
24  26  8
27  28  8
29  32  8
30  33  8
31  32  8
31  33  8
4  12  8
4  8  8
5  12  8
5  13  8
8  11  8
8  19  8

$$$$