60167916
  -OEChem-04232421402D

 52 56  0     0  0  0  0  0  0999 V2000
    4.3000   -5.9330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -5.5670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -4.2010    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    4.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -5.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    5.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    4.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    5.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    5.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    0.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    1.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -1.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -1.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.7784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    5.0876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -3.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    4.2659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -3.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -4.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    5.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    4.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    6.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 37  1  0  0  0  0
  5 11  2  0  0  0  0
  5 20  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  2  0  0  0  0
  7 28  2  0  0  0  0
  7 29  1  0  0  0  0
  8 33  2  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  2  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  2  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  2  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 23  2  0  0  0  0
 19 27  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 42  1  0  0  0  0
 22 26  1  0  0  0  0
 22 43  1  0  0  0  0
 23 28  1  0  0  0  0
 23 44  1  0  0  0  0
 24 30  2  0  0  0  0
 24 31  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 32  1  0  0  0  0
 29 48  1  0  0  0  0
 30 33  1  0  0  0  0
 30 49  1  0  0  0  0
 31 34  2  0  0  0  0
 31 50  1  0  0  0  0
 33 51  1  0  0  0  0
 34 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167916

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
632

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gYAAAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAACx/gAAHQAQAAAADAjBHxQ98PbIEACgAzZnZACCgCkxAqAJ2KA4ZJiIKOLA2dGEJAhogALIyCcQgMAOwAAAAAACAACAAAAAAAQAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-pyridin-4-yl-N-[[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]methyl]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-pyridin-4-yl-<I>N</I>-[[4-[2-(trifluoromethyl)pyridin-4-yl]phenyl]methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
2-pyridin-4-yl-N-[[4-[2-(trifluoromethyl)pyridin-4-yl]phenyl]methyl]quinazolin-4-amine

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(4-pyridyl)quinazolin-4-yl]-[4-[2-(trifluoromethyl)-4-pyridyl]benzyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H18F3N5/c27-26(28,29)23-15-20(11-14-31-23)18-7-5-17(6-8-18)16-32-25-21-3-1-2-4-22(21)33-24(34-25)19-9-12-30-13-10-19/h1-15H,16H2,(H,32,33,34)

> <PUBCHEM_IUPAC_INCHIKEY>
FEPJCPYGFNUIHY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
457.15143008

> <PUBCHEM_MOLECULAR_FORMULA>
C26H18F3N5

> <PUBCHEM_MOLECULAR_WEIGHT>
457.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=NC=C3)NCC4=CC=C(C=C4)C5=CC(=NC=C5)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=NC=C3)NCC4=CC=C(C=C4)C5=CC(=NC=C5)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
457.15143008

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  15  8
10  16  8
11  12  8
12  14  8
12  21  8
13  17  8
13  18  8
14  22  8
15  17  8
16  18  8
19  23  8
19  27  8
21  25  8
22  26  8
23  28  8
24  30  8
24  31  8
25  26  8
27  29  8
30  33  8
31  34  8
5  11  8
5  20  8
6  14  8
6  20  8
7  28  8
7  29  8
8  33  8
8  34  8

$$$$