60404832
  -OEChem-05132400302D

 57 60  0     0  0  0  0  0  0999 V2000
    4.6660   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    4.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 17  2  0  0  0  0
  3 19  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 44  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  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
 12 16  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 43  1  0  0  0  0
 20 26  1  0  0  0  0
 20 45  1  0  0  0  0
 21 27  1  0  0  0  0
 21 46  1  0  0  0  0
 22 28  2  0  0  0  0
 22 47  1  0  0  0  0
 23 29  1  0  0  0  0
 23 48  1  0  0  0  0
 24 30  2  0  0  0  0
 24 49  1  0  0  0  0
 25 26  2  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 31  2  0  0  0  0
 27 52  1  0  0  0  0
 28 31  1  0  0  0  0
 28 53  1  0  0  0  0
 29 32  2  0  0  0  0
 29 54  1  0  0  0  0
 30 32  1  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60404832

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
655

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACxUAAAHgAQAAAADAjBmAQxwIPAAACIAiVSUACCAAAlAgAIiAEIZMiIIDrA1ZGEIYhohyLIyecYiICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-benzyl-3-(2,4-dioxoquinazolin-1-yl)-N-(2-phenylethyl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2,4-dioxo-1-quinazolinyl)-N-(2-phenylethyl)-N-(phenylmethyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-benzyl-3-(2,4-dioxoquinazolin-1-yl)-<I>N</I>-(2-phenylethyl)propanamide

> <PUBCHEM_IUPAC_NAME>
N-benzyl-3-(2,4-dioxoquinazolin-1-yl)-N-(2-phenylethyl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2,4-bis(oxidanylidene)quinazolin-1-yl]-N-(2-phenylethyl)-N-(phenylmethyl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-benzyl-3-(2,4-diketoquinazolin-1-yl)-N-phenethyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H25N3O3/c30-24(16-18-29-23-14-8-7-13-22(23)25(31)27-26(29)32)28(19-21-11-5-2-6-12-21)17-15-20-9-3-1-4-10-20/h1-14H,15-19H2,(H,27,31,32)

> <PUBCHEM_IUPAC_INCHIKEY>
XMHQBGUEXHQGCA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
427.18959167

> <PUBCHEM_MOLECULAR_FORMULA>
C26H25N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
427.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CCN(CC2=CC=CC=C2)C(=O)CCN3C4=CC=CC=C4C(=O)NC3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CCN(CC2=CC=CC=C2)C(=O)CCN3C4=CC=CC=C4C(=O)NC3=O

> <PUBCHEM_CACTVS_TPSA>
69.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.18959167

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  15  8
13  18  8
14  21  8
14  22  8
15  19  8
15  20  8
16  23  8
16  24  8
18  25  8
20  26  8
21  27  8
22  28  8
23  29  8
24  30  8
25  26  8
27  31  8
28  31  8
29  32  8
30  32  8
5  13  8
5  17  8
6  17  8
6  19  8

$$$$