60167933
  -OEChem-05052413312D

 58 62  0     0  0  0  0  0  0999 V2000
    6.2641    2.5000    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
    7.2641    1.5000    0.0000 F   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    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   -5.0000    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
    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
    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   -3.5000    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
    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
    3.8000    2.5000    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
    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
    5.5321   -5.5000    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
    6.3981    4.0000    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
    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
    7.2641    3.5000    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
    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
    6.0690   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -2.5826    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
    4.1291    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -6.1200    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
    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
    5.8612    5.3100    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 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 46  1  0  0  0  0
  6 16  2  0  0  0  0
  6 22  1  0  0  0  0
  7 18  1  0  0  0  0
  7 23  2  0  0  0  0
  8 21  1  0  0  0  0
  8 22  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
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 24  2  0  0  0  0
 20 23  1  0  0  0  0
 20 49  1  0  0  0  0
 21 26  2  0  0  0  0
 22 25  1  0  0  0  0
 23 50  1  0  0  0  0
 24 27  1  0  0  0  0
 24 51  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 28  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  2  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 55  1  0  0  0  0
 31 34  1  0  0  0  0
 31 56  1  0  0  0  0
 33 34  2  0  0  0  0
 33 57  1  0  0  0  0
 34 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167933

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gYAAAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAACx/AAAHQAQAAAADQjBHxQ98PfIEACgAzZnZACCgCkxEqAJ2KA4dJiIaOLA2dGUJAhokALIyCcQgIAOgAAAAAASAAAAAAAAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[1-(3-pyridyl)-4-piperidyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[1-(3-pyridinyl)-4-piperidinyl]methyl]-2-[2-(trifluoromethyl)phenyl]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(1-pyridin-3-ylpiperidin-4-yl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-[(1-pyridin-3-ylpiperidin-4-yl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(1-pyridin-3-ylpiperidin-4-yl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[1-(3-pyridyl)-4-piperidyl]methyl-[2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H24F3N5/c27-26(28,29)22-9-3-1-7-20(22)25-32-23-10-4-2-8-21(23)24(33-25)31-16-18-11-14-34(15-12-18)19-6-5-13-30-17-19/h1-10,13,17-18H,11-12,14-16H2,(H,31,32,33)

> <PUBCHEM_IUPAC_INCHIKEY>
UXPSFEBDEOJPRM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
463.19838027

> <PUBCHEM_MOLECULAR_FORMULA>
C26H24F3N5

> <PUBCHEM_MOLECULAR_WEIGHT>
463.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1CNC2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4C(F)(F)F)C5=CN=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1CNC2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4C(F)(F)F)C5=CN=CC=C5

> <PUBCHEM_CACTVS_TPSA>
53.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
463.19838027

> <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>
15  17  8
15  18  8
16  19  8
17  20  8
19  21  8
19  24  8
20  23  8
21  26  8
24  27  8
25  29  8
25  30  8
26  28  8
27  28  8
29  31  8
30  33  8
31  34  8
33  34  8
6  16  8
6  22  8
7  18  8
7  23  8
8  21  8
8  22  8

$$$$