50938259
  -OEChem-05072408082D

 61 65  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
    5.5321   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    2.0000   -1.7292    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
    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
    6.3981    1.7500    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
    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
    7.2641    6.2500    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
    7.2641    6.8700    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 30  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 30  1  0  0  0  0
  6 31  1  0  0  0  0
  6 56  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 37  1  0  0  0  0
  8 38  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 39  1  0  0  0  0
 11 40  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 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  2  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 24  1  0  0  0  0
 19 45  1  0  0  0  0
 20 25  2  0  0  0  0
 20 46  1  0  0  0  0
 21 27  1  0  0  0  0
 21 47  1  0  0  0  0
 22 28  2  0  0  0  0
 22 48  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 29  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 30  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 57  1  0  0  0  0
 33 35  2  0  0  0  0
 33 58  1  0  0  0  0
 34 36  2  0  0  0  0
 34 59  1  0  0  0  0
 35 36  1  0  0  0  0
 35 60  1  0  0  0  0
 36 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50938259

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
778

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YMGCAAAAAACxVAAAHgAQAAAADAjBmAQzwIPAAACIAiVSUACCAAAlAgAIiAEIZMiIIDrA1ZGEIYholyLIyecYiACOQAAAAAACAACAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H25N3O3/c1-21-11-13-22(14-12-21)19-32-27-10-6-5-9-26(27)29(35)33(30(32)36)20-23-15-17-24(18-16-23)28(34)31-25-7-3-2-4-8-25/h2-18H,19-20H2,1H3,(H,31,34)

> <PUBCHEM_IUPAC_INCHIKEY>
APIGACFLZFZXTI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
475.18959167

> <PUBCHEM_MOLECULAR_FORMULA>
C30H25N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
475.5

> <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=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)NC5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
69.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
475.18959167

> <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>
13  19  8
13  20  8
14  21  8
14  22  8
15  17  8
16  18  8
17  18  8
19  24  8
20  25  8
21  27  8
22  28  8
23  24  8
23  25  8
26  27  8
26  28  8
31  32  8
31  33  8
32  34  8
33  35  8
34  36  8
35  36  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

$$$$