60167879
  -OEChem-04262400132D

 53 57  0     0  0  0  0  0  0999 V2000
    8.4962    5.9330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    5.5670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4962    4.2010    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -5.4330    0.0000 N   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
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    3.8000    2.0670    0.0000 C   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
    3.8000    3.0670    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
    6.3981    3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6660   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.0670    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
    5.5321   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    5.0670    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
    8.9962    5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.4330    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
    5.5321   -5.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    0.6496    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
    4.1291   -1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.9124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -2.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -2.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    4.2216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.4470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    4.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.7341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.3999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    3.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    5.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -4.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -4.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -5.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -6.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 31  1  0  0  0  0
  3 31  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 37  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 32  1  0  0  0  0
  7 34  2  0  0  0  0
  8 11  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 21  2  0  0  0  0
 13 14  1  0  0  0  0
 14 22  2  0  0  0  0
 14 23  1  0  0  0  0
 15 19  1  0  0  0  0
 15 38  1  0  0  0  0
 16 20  2  0  0  0  0
 16 39  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 26  1  0  0  0  0
 21 43  1  0  0  0  0
 22 28  1  0  0  0  0
 22 44  1  0  0  0  0
 23 29  2  0  0  0  0
 23 45  1  0  0  0  0
 24 30  1  0  0  0  0
 24 32  2  0  0  0  0
 25 26  2  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 31  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 33  2  0  0  0  0
 30 50  1  0  0  0  0
 32 51  1  0  0  0  0
 33 34  1  0  0  0  0
 33 52  1  0  0  0  0
 34 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167879

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
628

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gYAAAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx/AAAHQAQAAAADAjBHxQ98PbIEACgAzZnZACCgCkxAqAJ2KA4ZJiIKOLA2dGEJAhogALIyCcQgMAOwAAAAAACAACAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H19F3N4/c28-27(29,30)22-13-11-20(12-14-22)25-33-24-6-2-1-5-23(24)26(34-25)32-16-18-7-9-19(10-8-18)21-4-3-15-31-17-21/h1-15,17H,16H2,(H,32,33,34)

> <PUBCHEM_IUPAC_INCHIKEY>
FNZBDCDJTKOKPM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.5

> <PUBCHEM_EXACT_MASS>
456.15618111

> <PUBCHEM_MOLECULAR_FORMULA>
C27H19F3N4

> <PUBCHEM_MOLECULAR_WEIGHT>
456.5

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

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

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.15618111

> <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  12  8
10  18  8
11  15  8
11  16  8
12  21  8
14  22  8
14  23  8
15  19  8
16  20  8
17  19  8
17  20  8
18  25  8
21  26  8
22  28  8
23  29  8
24  30  8
24  32  8
25  26  8
27  28  8
27  29  8
30  33  8
33  34  8
5  13  8
5  9  8
6  12  8
6  13  8
7  32  8
7  34  8
9  10  8

$$$$