71883531
  -OEChem-05042417372D

 47 50  0     0  0  0  0  0  0999 V2000
    6.8981    1.9510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.3170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981    3.6830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521   -0.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535   -0.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -2.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -2.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    0.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316    0.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082   -2.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067   -1.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -3.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -3.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.1624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.4716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.9841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.6499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  6 41  1  0  0  0  0
  7 20  2  0  0  0  0
  7 24  1  0  0  0  0
  8 22  1  0  0  0  0
  8 24  2  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 44  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71883531

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
500

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oYAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwAQAAAADAjhnxYx8PfIFACgAyZiZACCgCkhAqAJmKA4ZJiKKKLA2dGHJAhogALYyCcQgAAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_NAME>
N-[(2-morpholin-4-ylphenyl)methyl]-2-(trifluoromethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2-morpholin-4-ylphenyl)methyl]-2-(trifluoromethyl)quinazolin-4-amine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19F3N4O/c21-20(22,23)19-25-16-7-3-2-6-15(16)18(26-19)24-13-14-5-1-4-8-17(14)27-9-11-28-12-10-27/h1-8H,9-13H2,(H,24,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
KOHFWBQMLYAKIZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
388.15109573

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19F3N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
388.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1C2=CC=CC=C2CNC3=NC(=NC4=CC=CC=C43)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1C2=CC=CC=C2CNC3=NC(=NC4=CC=CC=C43)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
50.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.15109573

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
11  14  8
11  16  8
14  17  8
16  18  8
17  19  8
18  19  8
20  21  8
21  22  8
21  23  8
22  25  8
23  26  8
25  27  8
26  27  8
7  20  8
7  24  8
8  22  8
8  24  8

$$$$