57415502
  -OEChem-05052419012D

 53 57  0     0  0  0  0  0  0999 V2000
    7.2125    0.9975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.5113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    4.0668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0033   -5.5121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0727    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0611   -0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    1.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0380   -2.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1894   -1.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9213   -1.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1778   -2.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9098   -2.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0264   -3.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8866   -4.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1547   -4.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8751   -5.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1431   -5.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7352   -5.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6820    0.3728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2915    1.0676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    0.6937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.6521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6561   -0.6862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4618   -0.7186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.2221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6373   -2.3061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4431   -2.3385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4271   -3.7184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.3421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    3.8650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6214   -3.6860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.1521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.7221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6026   -5.3059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.3421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4191   -6.0654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2686   -5.8483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0514   -4.9988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1 34  1  0  0  0  0
  2  8  2  0  0  0  0
  2 24  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  2  0  0  0  0
  4 26  2  0  0  0  0
  4 29  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  2  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  2  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 42  1  0  0  0  0
 22 27  1  0  0  0  0
 22 43  1  0  0  0  0
 23 28  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 29  2  0  0  0  0
 25 46  1  0  0  0  0
 26 31  1  0  0  0  0
 27 30  2  0  0  0  0
 27 47  1  0  0  0  0
 28 30  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57415502

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
539

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx/AAAHAAQAAAADAjBHgQ/8PbIEACgAzZnZACCgCkxAqAJ2KA4ZJiIKOLA2dGEJAhogALIyCcQgMAOwAAAQAACAACAAACAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[4-(2-methyl-4-pyridyl)phenyl]methyl]-7-phenyl-quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-7-phenyl-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[4-(2-methylpyridin-4-yl)phenyl]methyl]-7-phenylquinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-[[4-(2-methylpyridin-4-yl)phenyl]methyl]-7-phenylquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[4-(2-methylpyridin-4-yl)phenyl]methyl]-7-phenyl-quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(2-methyl-4-pyridyl)benzyl]-(7-phenylquinazolin-4-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H22N4/c1-19-15-24(13-14-28-19)22-9-7-20(8-10-22)17-29-27-25-12-11-23(16-26(25)30-18-31-27)21-5-3-2-4-6-21/h2-16,18H,17H2,1H3,(H,29,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
NNERTDPGKUHQDV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
402.18444672

> <PUBCHEM_MOLECULAR_FORMULA>
C27H22N4

> <PUBCHEM_MOLECULAR_WEIGHT>
402.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC=CC(=C1)C2=CC=C(C=C2)CNC3=NC=NC4=C3C=CC(=C4)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC=CC(=C1)C2=CC=C(C=C2)CNC3=NC=NC4=C3C=CC(=C4)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.18444672

> <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>
10  12  8
10  16  8
11  18  8
11  19  8
13  16  8
14  18  8
15  19  8
17  22  8
17  23  8
2  24  8
2  8  8
20  21  8
20  25  8
21  26  8
22  27  8
23  28  8
25  29  8
27  30  8
28  30  8
3  24  8
3  9  8
4  26  8
4  29  8
5  13  8
5  8  8
5  9  8
7  14  8
7  15  8
9  12  8

$$$$