60167842
  -OEChem-05042417272D

 56 60  0     0  0  0  0  0  0999 V2000
    9.8622    3.4330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4962    4.7990    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962    3.0670    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
    4.3000   -5.9330    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
    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
    3.8000    3.9330    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
    5.5321    3.9330    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   -0.5670    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
    4.6660   -1.5670    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
    5.5321   -3.0670    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
    7.2641    3.9330    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
    2.0000    2.9122    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
    2.0000    3.9538    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   -3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    5.4330    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
    4.6660   -4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.9330    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
    3.8000   -5.0670    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
    4.1291   -0.2570    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   -1.8770    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
    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
    7.2641    3.3130    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
    5.8612    5.7430    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
    4.1291   -3.2570    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
    8.6671    5.7430    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
    6.9350   -4.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 36  1  0  0  0  0
  3 36  1  0  0  0  0
  4 38  1  0  0  0  0
  5 38  1  0  0  0  0
  6 38  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 41  1  0  0  0  0
  8 13  2  0  0  0  0
  8 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  2  0  0  0  0
 10 35  2  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  2  0  0  0  0
 15 25  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  2  0  0  0  0
 19 43  1  0  0  0  0
 20 26  2  0  0  0  0
 20 29  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 31  2  0  0  0  0
 23 32  1  0  0  0  0
 24 28  1  0  0  0  0
 24 46  1  0  0  0  0
 25 30  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
 27 33  2  0  0  0  0
 27 36  1  0  0  0  0
 28 30  2  0  0  0  0
 28 49  1  0  0  0  0
 29 34  2  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 35  1  0  0  0  0
 31 52  1  0  0  0  0
 32 37  2  0  0  0  0
 32 53  1  0  0  0  0
 33 34  1  0  0  0  0
 33 54  1  0  0  0  0
 34 55  1  0  0  0  0
 35 38  1  0  0  0  0
 37 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167842

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
753

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gcAAAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx/AAAHQAQAAAADAjBHxQ98PbIEACgAzZnZACCgCkxAqAJ2KA4ZJiIKOLA2dGEJAhogALIyCcQgMAOwAACAAACAACAAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-(trifluoromethyl)phenyl]-N-[[4-[2-(trifluoromethyl)-4-pyridyl]phenyl]methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-(trifluoromethyl)phenyl]-N-[[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]methyl]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-(trifluoromethyl)phenyl]-<I>N</I>-[[4-[2-(trifluoromethyl)pyridin-4-yl]phenyl]methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
2-[3-(trifluoromethyl)phenyl]-N-[[4-[2-(trifluoromethyl)pyridin-4-yl]phenyl]methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-(trifluoromethyl)phenyl]-N-[[4-[2-(trifluoromethyl)pyridin-4-yl]phenyl]methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-[3-(trifluoromethyl)phenyl]quinazolin-4-yl]-[4-[2-(trifluoromethyl)-4-pyridyl]benzyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H18F6N4/c29-27(30,31)21-5-3-4-20(14-21)25-37-23-7-2-1-6-22(23)26(38-25)36-16-17-8-10-18(11-9-17)19-12-13-35-24(15-19)28(32,33)34/h1-15H,16H2,(H,36,37,38)

> <PUBCHEM_IUPAC_INCHIKEY>
DKSKFRIPVSTVPS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.4

> <PUBCHEM_EXACT_MASS>
524.14356556

> <PUBCHEM_MOLECULAR_FORMULA>
C28H18F6N4

> <PUBCHEM_MOLECULAR_WEIGHT>
524.5

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

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
524.14356556

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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  35  8
10  37  8
12  18  8
12  19  8
13  14  8
14  15  8
14  24  8
15  25  8
16  21  8
16  22  8
18  21  8
19  22  8
20  26  8
20  29  8
23  31  8
23  32  8
24  28  8
25  30  8
26  27  8
27  33  8
28  30  8
29  34  8
31  35  8
32  37  8
33  34  8
8  13  8
8  17  8
9  15  8
9  17  8

$$$$