46086194
  -OEChem-05072417492D

 55 59  0     0  0  0  0  0  0999 V2000
    4.6660   -5.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660   -4.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -4.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2641    2.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2641    2.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    4.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.5954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    4.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    4.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    5.5600    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 34  1  0  0  0  0
  5 34  1  0  0  0  0
  6 34  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 16  2  0  0  0  0
  9 21  1  0  0  0  0
 10 17  2  0  0  0  0
 10 27  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  2  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 24  2  0  0  0  0
 20 25  2  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 22 28  1  0  0  0  0
 22 46  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  2  0  0  0  0
 24 29  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 32  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  2  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 52  1  0  0  0  0
 33 36  1  0  0  0  0
 33 53  1  0  0  0  0
 35 36  2  0  0  0  0
 35 54  1  0  0  0  0
 36 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46086194

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
725

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gcAAAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAACx/AAAHQAAAAAADAjBHxQ98PcIEACgAzZnZACCgCkxAqAJ2CA4ZJiIaOLA2dGUJAhogALIyCcQgIAOgAAAAAASAAAAAAAAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(trifluoromethyl)phenyl]-4-[4-[5-(trifluoromethyl)-2-pyridyl]piperazin-1-yl]quinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(trifluoromethyl)phenyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl]quinazoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(trifluoromethyl)phenyl]-4-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]quinazoline

> <PUBCHEM_IUPAC_NAME>
2-[2-(trifluoromethyl)phenyl]-4-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]quinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(trifluoromethyl)phenyl]-4-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]quinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(trifluoromethyl)phenyl]-4-[4-[5-(trifluoromethyl)-2-pyridyl]piperazino]quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H19F6N5/c26-24(27,28)16-9-10-21(32-15-16)35-11-13-36(14-12-35)23-18-6-2-4-8-20(18)33-22(34-23)17-5-1-3-7-19(17)25(29,30)31/h1-10,15H,11-14H2

> <PUBCHEM_IUPAC_INCHIKEY>
QTXHBXXRXQVFLI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
503.15446460

> <PUBCHEM_MOLECULAR_FORMULA>
C25H19F6N5

> <PUBCHEM_MOLECULAR_WEIGHT>
503.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1C2=NC=C(C=C2)C(F)(F)F)C3=NC(=NC4=CC=CC=C43)C5=CC=CC=C5C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1C2=NC=C(C=C2)C(F)(F)F)C3=NC(=NC4=CC=CC=C43)C5=CC=CC=C5C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
45.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
503.15446460

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
10  17  8
10  27  8
11  19  8
11  21  8
16  18  8
17  20  8
18  19  8
18  22  8
19  24  8
20  25  8
22  28  8
23  30  8
23  31  8
24  29  8
25  26  8
26  27  8
28  29  8
30  33  8
31  35  8
33  36  8
35  36  8
9  16  8
9  21  8

$$$$