9451214
  -OEChem-04262410502D

 53 56  0     0  0  0  0  0  0999 V2000
    6.8981    1.8170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.1830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981    3.5490    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0321   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321   -3.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397   -1.2064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9494   -1.6049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5070   -3.0815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5070   -2.2845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -2.2845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -3.0815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4244   -4.1596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1147   -3.7611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9494   -3.7611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397   -4.1596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    0.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -0.4246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656   -2.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626   -2.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422   -1.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407   -1.2093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.3376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.8501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.5159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  6 49  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 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  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 50  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 26 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9451214

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
506

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oYAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx8AAAHwAQAAAADIjhnxYx8PfIFACgAyZiZACCgCkhAqAJmKA4ZJiKaKLA2dGXJAhogALYyCcQgAAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1-morpholinocyclohexyl)methyl]-2-(trifluoromethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[1-(4-morpholinyl)cyclohexyl]methyl]-2-(trifluoromethyl)-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(1-morpholin-4-ylcyclohexyl)methyl]-2-(trifluoromethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-(trifluoromethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-(trifluoromethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1-morpholinocyclohexyl)methyl-[2-(trifluoromethyl)quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25F3N4O/c21-20(22,23)18-25-16-7-3-2-6-15(16)17(26-18)24-14-19(8-4-1-5-9-19)27-10-12-28-13-11-27/h2-3,6-7H,1,4-5,8-14H2,(H,24,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
VKBHCODOUSPLOI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
394.19804592

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25F3N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
394.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)(CNC2=NC(=NC3=CC=CC=C32)C(F)(F)F)N4CCOCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)(CNC2=NC(=NC3=CC=CC=C32)C(F)(F)F)N4CCOCC4

> <PUBCHEM_CACTVS_TPSA>
50.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.19804592

> <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>
20  21  8
21  22  8
21  23  8
22  25  8
23  26  8
25  28  8
26  28  8
7  20  8
7  24  8
8  22  8
8  24  8

$$$$