60167878
  -OEChem-05082406192D

 45 48  0     0  0  0  0  0  0999 V2000
    6.7641   -5.4930    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -5.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7641   -3.7610    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.8730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.3730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    4.8730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.8730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    4.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    4.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    4.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    1.2654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    1.9556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    0.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -1.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -1.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.2184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -2.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -2.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    5.5276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.0401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    4.7059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -4.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    5.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    4.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 32  1  0  0  0  0
  5 12  2  0  0  0  0
  5 26  1  0  0  0  0
  6 19  1  0  0  0  0
  6 26  2  0  0  0  0
  7 24  2  0  0  0  0
  7 28  1  0  0  0  0
  8 26  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  2  0  0  0  0
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 16 22  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 23  2  0  0  0  0
 20 25  1  0  0  0  0
 20 37  1  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 22 28  2  0  0  0  0
 22 39  1  0  0  0  0
 23 27  1  0  0  0  0
 23 40  1  0  0  0  0
 24 29  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167878

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
523

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gYAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx/AAAHQAQAAAADAjBHhQ98PbIEACgAzZnZACCgCkxAqAJ2KA4ZJiIKOLA2dGEJAhogALIyCcQgMAOwAAAAAACAACAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N4-[[4-[2-(trifluoromethyl)-4-pyridyl]phenyl]methyl]quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N4-[[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]methyl]quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-<I>N</I>-[[4-[2-(trifluoromethyl)pyridin-4-yl]phenyl]methyl]quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
4-N-[[4-[2-(trifluoromethyl)pyridin-4-yl]phenyl]methyl]quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N4-[[4-[2-(trifluoromethyl)pyridin-4-yl]phenyl]methyl]quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-aminoquinazolin-4-yl)-[4-[2-(trifluoromethyl)-4-pyridyl]benzyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H16F3N5/c22-21(23,24)18-11-15(9-10-26-18)14-7-5-13(6-8-14)12-27-19-16-3-1-2-4-17(16)28-20(25)29-19/h1-11H,12H2,(H3,25,27,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
OHUORLSQCHRXFX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
395.13578002

> <PUBCHEM_MOLECULAR_FORMULA>
C21H16F3N5

> <PUBCHEM_MOLECULAR_WEIGHT>
395.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=NC(=N2)N)NCC3=CC=C(C=C3)C4=CC(=NC=C4)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=NC(=N2)N)NCC3=CC=C(C=C3)C4=CC(=NC=C4)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.13578002

> <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  14  8
10  15  8
11  17  8
11  18  8
12  13  8
13  19  8
13  20  8
14  17  8
15  18  8
16  21  8
16  22  8
19  23  8
20  25  8
21  24  8
22  28  8
23  27  8
25  27  8
5  12  8
5  26  8
6  19  8
6  26  8
7  24  8
7  28  8

$$$$