57413684
  -OEChem-04252404022D

 53 57  0     0  0  0  0  0  0999 V2000
    8.0785    0.9875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.5013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    4.0568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.0221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9387    0.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    1.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9271   -0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    4.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9040   -2.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0554   -1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7873   -1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0438   -2.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7758   -2.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8925   -3.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0207   -4.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7526   -4.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0092   -5.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7411   -5.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8693   -5.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5480    0.3628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1575    1.0576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380    0.6837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.6421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5221   -0.6962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3278   -0.7286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5034   -2.3161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3091   -2.3485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.3321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    3.8550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4874   -3.6960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2931   -3.7284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    6.1421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4687   -5.3159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2744   -5.3483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.0590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.9852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622   -6.1420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 34  1  0  0  0  0
  2  7  2  0  0  0  0
  2 23  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  2  0  0  0  0
  4 24  2  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  8 11  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  2  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 24  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 44  1  0  0  0  0
 24 30  1  0  0  0  0
 25 28  1  0  0  0  0
 25 45  1  0  0  0  0
 26 29  2  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 31  2  0  0  0  0
 28 48  1  0  0  0  0
 29 31  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57413684

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[7-(2-methyl-4-pyridyl)quinazolin-4-yl]-(4-phenylbenzyl)amine

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

> <PUBCHEM_IUPAC_INCHIKEY>
XJHOWAMYFVBNEN-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=CC3=C(C=C2)C(=NC=N3)NCC4=CC=C(C=C4)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC=CC(=C1)C2=CC3=C(C=C2)C(=NC=N3)NCC4=CC=C(C=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  11  8
10  13  8
12  13  8
14  21  8
14  22  8
15  18  8
15  19  8
16  18  8
17  19  8
2  23  8
2  7  8
20  25  8
20  26  8
21  24  8
22  27  8
25  28  8
26  29  8
28  31  8
29  31  8
3  23  8
3  8  8
4  24  8
4  27  8
5  12  8
5  7  8
5  8  8
8  11  8
9  16  8
9  17  8

$$$$