60167794
  -OEChem-04162410332D

 60 64  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
    8.1301   -5.5670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7641   -5.9330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7641   -4.2010    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2641    2.9330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.9330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2641    2.9330    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    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
    5.5321   -2.0670    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
    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
    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
    3.8000    3.9330    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   -3.5670    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
    4.6660   -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
    6.3981    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -5.0670    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
    7.2641    3.9330    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
    3.8000   -5.0670    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    5.4330    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
    8.1301    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.9330    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
    8.1301    5.4330    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
    6.9350   -3.2570    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
    5.5321   -5.6870    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
    5.8612    5.7430    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
    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
    8.6671    5.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 34  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 35  1  0  0  0  0
  6 35  1  0  0  0  0
  7 40  1  0  0  0  0
  8 40  1  0  0  0  0
  9 40  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 45  1  0  0  0  0
 11 17  2  0  0  0  0
 11 28  1  0  0  0  0
 12 23  1  0  0  0  0
 12 28  2  0  0  0  0
 13 14  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 24  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 18 31  2  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  2  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 33  2  0  0  0  0
 24 26  1  0  0  0  0
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 25 27  2  0  0  0  0
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 27 34  1  0  0  0  0
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 29 36  2  0  0  0  0
 30 52  1  0  0  0  0
 31 37  1  0  0  0  0
 31 53  1  0  0  0  0
 32 39  2  0  0  0  0
 32 40  1  0  0  0  0
 33 38  1  0  0  0  0
 33 54  1  0  0  0  0
 36 41  1  0  0  0  0
 36 55  1  0  0  0  0
 37 38  2  0  0  0  0
 37 56  1  0  0  0  0
 38 57  1  0  0  0  0
 39 42  1  0  0  0  0
 39 58  1  0  0  0  0
 41 42  2  0  0  0  0
 41 59  1  0  0  0  0
 42 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167794

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
846

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AcAAAAAAAAAAAAAAAAAAAAAAAAA8YMGCAAAAAACx9AAAHQAQAAAADAjBHxQx8PbIEACgAyZiZACCgCkhAqAJmKA4ZJiIKKLA2dGEJAhogALIyCcQgMAOwAACAAASAACAAAQAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[3,5-bis(trifluoromethyl)phenyl]benzyl]-[2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H18F9N3/c31-28(32,33)20-13-19(14-21(15-20)29(34,35)36)18-11-9-17(10-12-18)16-40-26-23-6-2-4-8-25(23)41-27(42-26)22-5-1-3-7-24(22)30(37,38)39/h1-15H,16H2,(H,40,41,42)

> <PUBCHEM_IUPAC_INCHIKEY>
RAWVHLLSQGJVOE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
9.3

> <PUBCHEM_EXACT_MASS>
591.13570105

> <PUBCHEM_MOLECULAR_FORMULA>
C30H18F9N3

> <PUBCHEM_MOLECULAR_WEIGHT>
591.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C2=NC3=CC=CC=C3C(=N2)NCC4=CC=C(C=C4)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C2=NC3=CC=CC=C3C(=N2)NCC4=CC=C(C=C4)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
37.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
591.13570105

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <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>
11  17  8
11  28  8
12  23  8
12  28  8
14  19  8
14  20  8
15  21  8
15  22  8
16  24  8
16  25  8
17  18  8
18  23  8
18  31  8
19  21  8
20  22  8
23  33  8
24  26  8
25  27  8
26  30  8
27  30  8
29  32  8
29  36  8
31  37  8
32  39  8
33  38  8
36  41  8
37  38  8
39  42  8
41  42  8

$$$$