50944084
  -OEChem-04262415382D

 64 68  0     0  0  0  0  0  0999 V2000
    6.3981   -3.2500    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    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.7500    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
    4.6660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.2500    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
    7.2641   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -6.2500    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    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    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
    9.8622    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0087   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.5954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201   -6.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401   -5.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 12  2  0  0  0  0
  3 29  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 29  1  0  0  0  0
  6 31  1  0  0  0  0
  6 57  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  2  0  0  0  0
  8 13  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 11 14  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
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 17 18  2  0  0  0  0
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 31 32  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
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 35 37  2  0  0  0  0
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 37 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50944084

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
794

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YMGCAAAAAACxVAAAHgAQAAAADAjBmAQzwIPAAACIAiVSUACCAAAlAgAIiIEIZMiIIDrA1ZGEIYhohyLIyecYiACOQAAAAAACAACAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H27N3O3/c1-22-11-13-24(14-12-22)20-33-28-10-6-5-9-27(28)30(36)34(31(33)37)21-25-15-17-26(18-16-25)29(35)32-19-23-7-3-2-4-8-23/h2-18H,19-21H2,1H3,(H,32,35)

> <PUBCHEM_IUPAC_INCHIKEY>
FTKROTNEOCVDJD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
489.20524173

> <PUBCHEM_MOLECULAR_FORMULA>
C31H27N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
489.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O)NCC5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O)NCC5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
69.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
489.20524173

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
13  19  8
13  20  8
14  21  8
14  22  8
15  17  8
16  18  8
17  18  8
19  27  8
20  28  8
21  24  8
22  25  8
23  24  8
23  25  8
26  27  8
26  28  8
32  33  8
32  34  8
33  35  8
34  36  8
35  37  8
36  37  8
4  10  8
4  7  8
5  10  8
5  12  8
7  15  8
7  9  8
9  12  8
9  16  8

$$$$