60167931
  -OEChem-04262423092D

 57 61  0     0  0  0  0  0  0999 V2000
    7.2641    1.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2641    2.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2641    2.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    4.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    4.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  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 17  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 23  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 43  1  0  0  0  0
 15 19  2  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 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 25  2  0  0  0  0
 22 27  2  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 50  1  0  0  0  0
 26 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 30  1  0  0  0  0
 27 51  1  0  0  0  0
 28 33  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  2  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 34  1  0  0  0  0
 31 55  1  0  0  0  0
 33 34  2  0  0  0  0
 33 56  1  0  0  0  0
 34 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167931

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
636

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oYAAAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx9AAAHwAQAAAADAjhnxYx8PfIFACgAyZiZACCgCkhAqAJmKA4ZJiKKKLA2dGHJAhogALYyCcQgIAOiAAAAAASAAAQAAAAACQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H23F3N4O/c27-26(28,29)22-7-3-1-5-20(22)25-31-23-8-4-2-6-21(23)24(32-25)30-17-18-9-11-19(12-10-18)33-13-15-34-16-14-33/h1-12H,13-17H2,(H,30,31,32)

> <PUBCHEM_IUPAC_INCHIKEY>
KELVOQMKNLYABO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
464.18239586

> <PUBCHEM_MOLECULAR_FORMULA>
C26H23F3N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
464.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1C2=CC=C(C=C2)CNC3=NC(=NC4=CC=CC=C43)C5=CC=CC=C5C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1C2=CC=C(C=C2)CNC3=NC(=NC4=CC=CC=C43)C5=CC=CC=C5C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
50.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.18239586

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
13  14  8
13  15  8
14  18  8
15  19  8
16  18  8
16  19  8
20  21  8
21  22  8
21  25  8
22  27  8
24  26  8
24  28  8
25  29  8
26  31  8
27  30  8
28  33  8
29  30  8
31  34  8
33  34  8
7  20  8
7  23  8
8  22  8
8  23  8

$$$$