24508594
  -OEChem-05112410482D

 50 53  0     1  0  0  0  0  0999 V2000
    5.8981    3.6830    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
    6.8981    1.9510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.6830    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
    6.3981   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.6830    0.0000 C   0  0  3  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
    7.2641   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -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
    5.5321   -1.6830    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
    4.6660   -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
    3.8000    1.3170    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
    6.3981   -3.1830    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
    5.5321   -3.6830    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
    6.7966    0.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    0.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.0630    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
    6.6535   -1.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521   -2.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067   -0.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082   -0.1004    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
    4.1291   -0.4930    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
    6.9350   -1.8730    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
    6.9350   -3.4930    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
    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 29  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 41  1  0  0  0  0
  7 16  2  0  0  0  0
  7 25  1  0  0  0  0
  8 22  1  0  0  0  0
  8 25  2  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 15  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  2  0  0  0  0
 18 43  1  0  0  0  0
 19 22  1  0  0  0  0
 19 24  2  0  0  0  0
 20 23  2  0  0  0  0
 20 44  1  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 26  2  0  0  0  0
 23 46  1  0  0  0  0
 24 27  1  0  0  0  0
 24 47  1  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 26 48  1  0  0  0  0
 27 28  2  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24508594

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
509

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oYAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwAQAAAADCjhnxYx8PfIFACgAyZiZACCgCkhAqAJmKA4ZJiKaKLA2dGXJAhokALYyCcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-morpholino-1-phenyl-ethyl)-2-(trifluoromethyl)quinazolin-4-amine

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-morpholin-4-yl-1-phenylethyl)-2-(trifluoromethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-(2-morpholin-4-yl-1-phenylethyl)-2-(trifluoromethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-morpholin-4-yl-1-phenyl-ethyl)-2-(trifluoromethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-morpholino-1-phenyl-ethyl)-[2-(trifluoromethyl)quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21F3N4O/c22-21(23,24)20-26-17-9-5-4-8-16(17)19(27-20)25-18(15-6-2-1-3-7-15)14-28-10-12-29-13-11-28/h1-9,18H,10-14H2,(H,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
OHKRYSKPIAQEQA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
402.16674579

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21F3N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
402.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1CC(C2=CC=CC=C2)NC3=NC(=NC4=CC=CC=C43)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1CC(C2=CC=CC=C2)NC3=NC(=NC4=CC=CC=C43)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
50.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.16674579

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
15  17  8
15  18  8
16  19  8
17  20  8
18  21  8
19  22  8
19  24  8
20  23  8
21  23  8
22  26  8
24  27  8
26  28  8
27  28  8
7  16  8
7  25  8
8  22  8
8  25  8
10  9  3

$$$$