60167875
  -OEChem-05112405022D

 46 49  0     0  0  0  0  0  0999 V2000
    6.7641   -5.2003    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -4.8343    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7641   -3.4683    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.1657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.6657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    5.1657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.3343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    4.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    4.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    5.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    5.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    1.5580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    2.2483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.8557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    0.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -1.1443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -1.1443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -2.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    5.8203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -2.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.3328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    4.9986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081    4.6288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    5.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    5.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -4.1443    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  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 32  1  0  0  0  0
  5 10  2  0  0  0  0
  5 20  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  2  0  0  0  0
  7 25  2  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  2  0  0  0  0
 14 34  1  0  0  0  0
 15 21  2  0  0  0  0
 15 23  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 22  2  0  0  0  0
 19 24  1  0  0  0  0
 19 37  1  0  0  0  0
 20 27  1  0  0  0  0
 21 25  1  0  0  0  0
 21 38  1  0  0  0  0
 22 26  1  0  0  0  0
 22 39  1  0  0  0  0
 23 28  2  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 29  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167875

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
521

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gYAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx/AAAHQAQAAAADAjBHxQ/8PbIEACgAzZnZACCgCkxAqAJ2KA4ZJiIKOLA2dGEJAhogALIyCcQgMAOwAAAAAACAACAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H17F3N4/c1-14-28-19-5-3-2-4-18(19)21(29-14)27-13-15-6-8-16(9-7-15)17-10-11-26-20(12-17)22(23,24)25/h2-12H,13H2,1H3,(H,27,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
JBQXUGYJIFCRNE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
394.14053105

> <PUBCHEM_MOLECULAR_FORMULA>
C22H17F3N4

> <PUBCHEM_MOLECULAR_WEIGHT>
394.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=CC=CC=C2C(=N1)NCC3=CC=C(C=C3)C4=CC(=NC=C4)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=CC=CC=C2C(=N1)NCC3=CC=C(C=C3)C4=CC(=NC=C4)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.14053105

> <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  12  8
11  16  8
11  17  8
12  18  8
12  19  8
13  16  8
14  17  8
15  21  8
15  23  8
18  22  8
19  24  8
21  25  8
22  26  8
23  28  8
24  26  8
5  10  8
5  20  8
6  18  8
6  20  8
7  25  8
7  28  8
9  13  8
9  14  8

$$$$