50898193
  -OEChem-04242403112D

 54 58  0     0  0  0  0  0  0999 V2000
    3.8000   -5.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -6.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2641    3.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    4.6660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9061    4.5347    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    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
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    6.3981   -3.5000    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
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    5.5321   -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
    4.1291   -0.1900    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
    2.9132    1.8454    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
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    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
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    6.9350   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 38  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
50898193

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
702

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AYAGAAAAAAAAAAAAAAAAAAAAAAA8YMGCAAAAAACx9AAAHQIQAAAADArBHzQx8PbIEACgAyZiZACCgCkhB6AJmuA4ZpiIKKLB29GEJAhogALIyCcQgMAOxAAAIAASAASIAABAACQACAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H18Cl2F3N3/c29-23-14-13-19(15-24(23)30)18-11-9-17(10-12-18)16-34-26-21-6-2-4-8-25(21)35-27(36-26)20-5-1-3-7-22(20)28(31,32)33/h1-15H,16H2,(H,34,35,36)

> <PUBCHEM_IUPAC_INCHIKEY>
VQAOTOOTFMFWRV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8.8

> <PUBCHEM_EXACT_MASS>
523.0829875

> <PUBCHEM_MOLECULAR_FORMULA>
C28H18Cl2F3N3

> <PUBCHEM_MOLECULAR_WEIGHT>
524.4

> <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)Cl)Cl)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)Cl)Cl)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
37.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
523.0829875

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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  11  8
11  13  8
11  20  8
12  17  8
12  18  8
13  23  8
15  19  8
15  25  8
16  21  8
16  22  8
17  21  8
18  22  8
19  28  8
20  26  8
23  27  8
24  32  8
24  33  8
25  30  8
26  27  8
28  31  8
30  31  8
32  34  8
33  35  8
34  36  8
35  36  8
7  10  8
7  14  8
8  13  8
8  14  8

$$$$