56593097
  -OEChem-05072407592D

 56 60  0     0  0  0  0  0  0999 V2000
   12.4896    2.6387    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2684    4.0355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8716    3.8143    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0928    2.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.9992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.4992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4456    2.0924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366    3.4937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -4.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1147    2.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6147    3.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1093    2.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160    1.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6970    3.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5105    1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6916    3.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0983    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6806    3.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -0.3932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -1.0834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -1.0834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.3932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    1.0818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    0.3915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    0.3915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    1.0818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.1908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.3462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -4.6554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.1680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881   -4.5378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -4.3108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081   -3.4639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.8337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8669    4.2680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1516    1.3159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4449    4.1065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7627    1.1466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0560    3.9371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 35  1  0  0  0  0
  3 35  1  0  0  0  0
  4 18  2  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  2  0  0  0  0
 10 27  2  0  0  0  0
 11 28  2  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 22  2  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 26  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 53  1  0  0  0  0
 31 33  2  0  0  0  0
 31 54  1  0  0  0  0
 32 34  2  0  0  0  0
 32 55  1  0  0  0  0
 33 34  1  0  0  0  0
 33 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56593097

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
727

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAACx/AAAHwAIAAAADAzBnhQ/xvMIFACqAzRnVACSjCQhsiAemCA+fJiMZuLE8duUNChkzhPI6AeQ0IEOIAAAAAACAABAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-(2-methyl-4-quinolyl)piperazin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-2-yl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[4-(2-methyl-4-quinolinyl)-1-piperazinyl]-[4-[4-(trifluoromethoxy)phenyl]-2-triazolyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-(2-methylquinolin-4-yl)piperazin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-2-yl]methanone

> <PUBCHEM_IUPAC_NAME>
[4-(2-methylquinolin-4-yl)piperazin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-2-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-(2-methylquinolin-4-yl)piperazin-1-yl]-[4-[4-(trifluoromethyloxy)phenyl]-1,2,3-triazol-2-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(2-methyl-4-quinolyl)piperazino]-[4-[4-(trifluoromethoxy)phenyl]triazol-2-yl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H21F3N6O2/c1-16-14-22(19-4-2-3-5-20(19)29-16)31-10-12-32(13-11-31)23(34)33-28-15-21(30-33)17-6-8-18(9-7-17)35-24(25,26)27/h2-9,14-15H,10-13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
UOGUHLPLKUPPGE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
482.16780842

> <PUBCHEM_MOLECULAR_FORMULA>
C24H21F3N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
482.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=CC=CC=C2C(=C1)N3CCN(CC3)C(=O)N4N=CC(=N4)C5=CC=C(C=C5)OC(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=CC=CC=C2C(=C1)N3CCN(CC3)C(=O)N4N=CC(=N4)C5=CC=C(C=C5)OC(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
76.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
482.16780842

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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  27  8
11  28  8
16  17  8
16  19  8
17  20  8
17  22  8
19  21  8
20  23  8
22  24  8
23  26  8
24  26  8
27  28  8
29  30  8
29  31  8
30  32  8
31  33  8
32  34  8
33  34  8
8  10  8
8  11  8
9  20  8
9  21  8

$$$$