25145157
  -OEChem-05142409232D

 47 50  0     0  0  0  0  0  0999 V2000
    6.5321   -4.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -5.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321   -4.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    5.0000    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
    4.6660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.5000    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
    4.6660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    5.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    4.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    5.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    5.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    0.5826    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
    2.9132    0.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    4.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.3329    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
    6.9350   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -2.8100    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 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 13  2  0  0  0  0
  7 16  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 39  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 26  1  0  0  0  0
 23 44  1  0  0  0  0
 24 27  2  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25145157

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
492

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oYAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwAQAAAADAjhnhYx8PfIFACgAyZiZACCgCkhAqAJmKA4ZJiKKKLA2dGHJAhogALYyCcQgAAOQAAAAAACAACAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
YKFPLYKCRUHBMX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
388.15109573

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19F3N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
388.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1C2=NC3=CC=CC=C3C(=N2)NCC4=CC=C(C=C4)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1C2=NC3=CC=CC=C3C(=N2)NCC4=CC=C(C=C4)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>
14  15  8
15  16  8
15  19  8
16  20  8
18  23  8
18  24  8
19  21  8
20  22  8
21  22  8
23  26  8
24  27  8
25  26  8
25  27  8
6  13  8
6  14  8
7  13  8
7  16  8

$$$$