60167803
  -OEChem-04232418542D

 57 61  0     0  0  0  0  0  0999 V2000
    7.2641   -5.0670    0.0000 Cl  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
    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    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
    5.5321    3.9330    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    4.4330    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
    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
    7.2641    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
    4.6660   -3.5670    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   -4.5670    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
    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
    5.5321   -5.0670    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
    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
    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
    4.1291   -3.2570    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
    6.9350   -3.2570    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
    5.5321   -5.6870    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 36  1  0  0  0  0
  2 34  1  0  0  0  0
  3 34  1  0  0  0  0
  4 34  1  0  0  0  0
  5 39  1  0  0  0  0
  6 39  1  0  0  0  0
  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
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  2  0  0  0  0
 15 18  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 27  2  0  0  0  0
 17 19  1  0  0  0  0
 18 26  2  0  0  0  0
 18 29  1  0  0  0  0
 19 24  1  0  0  0  0
 19 30  2  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 33  2  0  0  0  0
 24 34  1  0  0  0  0
 25 31  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  1  0  0  0  0
 26 48  1  0  0  0  0
 27 32  1  0  0  0  0
 27 49  1  0  0  0  0
 28 35  2  0  0  0  0
 28 39  1  0  0  0  0
 29 36  2  0  0  0  0
 29 50  1  0  0  0  0
 30 37  1  0  0  0  0
 30 51  1  0  0  0  0
 31 32  2  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
 33 38  1  0  0  0  0
 33 54  1  0  0  0  0
 35 36  1  0  0  0  0
 35 55  1  0  0  0  0
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 37 56  1  0  0  0  0
 38 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167803

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
786

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AcAEAAAAAAAAAAAAAAAAAAAAAAA8YMGCAAAAAACx9AAAHQIQAAAADArBHzQx8PbIEACgAyZiZACCgCkhB6AJmKA4ZpiIKKLB29GEJAhogALIyCcQgMAOwAACIAASAACAAARAACQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H18ClF6N3/c30-21-14-19(13-20(15-21)28(31,32)33)18-11-9-17(10-12-18)16-37-26-23-6-2-4-8-25(23)38-27(39-26)22-5-1-3-7-24(22)29(34,35)36/h1-15H,16H2,(H,37,38,39)

> <PUBCHEM_IUPAC_INCHIKEY>
KYHXDLWWSXEKPO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
9

> <PUBCHEM_EXACT_MASS>
557.1093443

> <PUBCHEM_MOLECULAR_FORMULA>
C29H18ClF6N3

> <PUBCHEM_MOLECULAR_WEIGHT>
557.9

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

> <PUBCHEM_CACTVS_TPSA>
37.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
557.1093443

> <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

$$$$