60167919
  -OEChem-04262414152D

 57 61  0     0  0  0  0  0  0999 V2000
    8.2641    3.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2641    3.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -6.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -5.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -4.1340    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000   -5.8660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8000    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    4.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    5.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    4.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    5.8100    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
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  7 39  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 42  1  0  0  0  0
  9 13  2  0  0  0  0
  9 17  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
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 14 16  1  0  0  0  0
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 19 24  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60167919

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
782

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AcAAAAAAAAAAAAAAAAAAAAAAAAA8YMGCAAAAAACx9AAAHQAQAAAADAjBHxwx8PbIEACgAyZiZACCgCkhAqAJmKA4ZJiIKKLA2dGEJAhogALIyCcQgMAOwAACAAASAACAAAQAACQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H18F7N3/c30-24-14-13-19(15-23(24)29(34,35)36)18-11-9-17(10-12-18)16-37-26-21-6-2-4-8-25(21)38-27(39-26)20-5-1-3-7-22(20)28(31,32)33/h1-15H,16H2,(H,37,38,39)

> <PUBCHEM_IUPAC_INCHIKEY>
RLRHMYMMGTYJME-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8.5

> <PUBCHEM_EXACT_MASS>
541.13889472

> <PUBCHEM_MOLECULAR_FORMULA>
C29H18F7N3

> <PUBCHEM_MOLECULAR_WEIGHT>
541.5

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

> <PUBCHEM_CACTVS_TPSA>
37.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
541.13889472

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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  16  8
10  17  8
12  20  8
12  21  8
13  14  8
14  16  8
14  25  8
15  22  8
15  23  8
16  27  8
18  26  8
18  29  8
19  24  8
19  30  8
20  22  8
21  23  8
24  33  8
25  31  8
26  28  8
27  32  8
28  35  8
29  36  8
30  37  8
31  32  8
33  38  8
35  36  8
37  38  8
9  13  8
9  17  8

$$$$