52914808
  -OEChem-04242421132D

 60 64  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
    7.2641    6.2500    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
    5.5321   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5321   -4.7500    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
    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
    7.2641    0.2500    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   -5.7500    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
    7.2641   -4.7500    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
    5.5321    1.2500    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
    8.1301   -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
    7.2641    4.2500    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
    8.1301    4.7500    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
    8.1301    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
    6.6101   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.9951   -6.0600    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
    7.8010   -0.0600    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
    6.3981   -6.8700    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
    7.8010    1.5600    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
    7.8201   -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
    5.8612    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    6.0600    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
  1 11  2  0  0  0  0
  2 13  2  0  0  0  0
  3 31  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  6 56  1  0  0  0  0
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  7 36  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
  9 14  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  2  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
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 17 19  1  0  0  0  0
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 18 43  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
52914808

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
781

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx1AAAHgAQAAAADAjBmgQ/wJPIEACoAjV3VACCgCA1AiAI2CE4ZNiIIHrA1dGEJYholyLIyecYiACOQAAAAAACAACAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H24N4O3/c1-20-6-8-21(9-7-20)18-32-26-5-3-2-4-25(26)28(35)33(29(32)36)19-22-10-12-23(13-11-22)27(34)31-24-14-16-30-17-15-24/h2-17H,18-19H2,1H3,(H,30,31,34)

> <PUBCHEM_IUPAC_INCHIKEY>
JFQYRKWBATUGSJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
476.18484064

> <PUBCHEM_MOLECULAR_FORMULA>
C29H24N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
476.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O)NC5=CC=NC=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)NC5=CC=NC=C5

> <PUBCHEM_CACTVS_TPSA>
82.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
476.18484064

> <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>
10  13  8
10  17  8
14  20  8
14  21  8
15  22  8
15  23  8
16  18  8
17  19  8
18  19  8
20  25  8
21  26  8
22  27  8
23  28  8
24  25  8
24  26  8
27  29  8
28  29  8
32  33  8
32  34  8
33  35  8
34  36  8
4  11  8
4  8  8
5  11  8
5  13  8
7  35  8
7  36  8
8  10  8
8  16  8

$$$$