49853287
  -OEChem-05112402432D

 44 47  0     0  0  0  0  0  0999 V2000
    5.5321   -4.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2641    1.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2641    1.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 32  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
 10 17  2  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 19  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  2  0  0  0  0
 15 24  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  1  0  0  0  0
 17 34  1  0  0  0  0
 18 25  1  0  0  0  0
 18 35  1  0  0  0  0
 19 26  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 23 27  1  0  0  0  0
 23 39  1  0  0  0  0
 24 28  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  2  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 29  2  0  0  0  0
 27 43  1  0  0  0  0
 28 29  1  0  0  0  0
 28 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49853287

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
524

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7AYAEAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHQIQAAAADArBHzQx8PbIEACgAyZiZACCgCkhB6AJmKA4ZpiIKKLB29GEJAhogALIyCcQgIAOhAAAAAASAAAIAAAAACQAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-chlorobenzyl)-[2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H15ClF3N3/c23-15-11-9-14(10-12-15)13-27-20-17-6-2-4-8-19(17)28-21(29-20)16-5-1-3-7-18(16)22(24,25)26/h1-12H,13H2,(H,27,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
LXIVKVDJYMPXSW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.5

> <PUBCHEM_EXACT_MASS>
413.0906597

> <PUBCHEM_MOLECULAR_FORMULA>
C22H15ClF3N3

> <PUBCHEM_MOLECULAR_WEIGHT>
413.8

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

> <PUBCHEM_CACTVS_TPSA>
37.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.0906597

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  17  8
12  14  8
12  18  8
14  19  8
15  23  8
15  24  8
16  20  8
17  21  8
18  25  8
19  26  8
20  21  8
23  27  8
24  28  8
25  26  8
27  29  8
28  29  8
6  11  8
6  9  8
7  10  8
7  11  8
8  10  8
8  16  8
8  9  8

$$$$