50938260
  -OEChem-05132414412D

 54 57  0     0  0  0  0  0  0999 V2000
    6.3981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.2500    0.0000 N   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
    4.6660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.7500    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
    6.3981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.7500    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
    2.9061   -2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7292    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
    5.5321   -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
    7.2641   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.2500    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
    6.3981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -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
    4.0555   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    0.9400    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
    6.3981   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201   -5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401   -4.7131    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
    7.8841    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441    5.2500    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 51  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 32  1  0  0  0  0
  8 33  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 34  1  0  0  0  0
 11 35  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 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 24  1  0  0  0  0
 19 40  1  0  0  0  0
 20 25  2  0  0  0  0
 20 41  1  0  0  0  0
 21 26  1  0  0  0  0
 21 42  1  0  0  0  0
 22 27  2  0  0  0  0
 22 43  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 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 28 30  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50938260

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
665

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACxUAAAHgAQAAAADAjBmAQzwIPAAACIAiVSUACCAAAlAgAIiIEIZMiIIDrA1ZGEIYhohyLIyecYiACOQAAAAAACAACAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H23N3O3/c1-17-7-9-18(10-8-17)15-27-22-6-4-3-5-21(22)24(30)28(25(27)31)16-19-11-13-20(14-12-19)23(29)26-2/h3-14H,15-16H2,1-2H3,(H,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
SSTJQIOIXZSUOP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
413.17394160

> <PUBCHEM_MOLECULAR_FORMULA>
C25H23N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
413.5

> <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

> <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

> <PUBCHEM_CACTVS_TPSA>
69.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.17394160

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  26  8
22  27  8
23  24  8
23  25  8
26  28  8
27  28  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

$$$$