51361124
  -OEChem-05122406562D

 54 57  0     0  0  0  0  0  0999 V2000
    7.2798    2.8209    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1698    1.7219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0708    0.8319    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116    1.1878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    2.7970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    2.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    3.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    1.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1674    4.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084    2.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242    4.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653    3.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732    4.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.9881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.2978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.2978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.9881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.5131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.1771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.1771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.5131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.3685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.4424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.7155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6405    0.5813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.3685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.2155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.4424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7570    4.4279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795    2.3427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5531    5.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6756    3.4267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0124    5.0113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  2  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 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 23  1  0  0  0  0
  7 46  1  0  0  0  0
  8 19  1  0  0  0  0
  8 23  2  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 17 21  1  0  0  0  0
 17 40  1  0  0  0  0
 18 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  2  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 26  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 31  2  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51361124

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
616

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oYAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHwAQAAAADAjBnxQz0JfJkACoAydydACCgC2nEqAJmSGodNiIaLrA2bGUIYhohgLIyWcYiICOgAAAQAASAAAAAACAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-phenyl-2-(trifluoromethyl)-1H-imidazol-5-yl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[4-(2,3-dimethylphenyl)-1-piperazinyl]-[4-phenyl-2-(trifluoromethyl)-1H-imidazol-5-yl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-phenyl-2-(trifluoromethyl)-1<I>H</I>-imidazol-5-yl]methanone

> <PUBCHEM_IUPAC_NAME>
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-phenyl-2-(trifluoromethyl)-1H-imidazol-5-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-phenyl-2-(trifluoromethyl)-1H-imidazol-5-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(2,3-dimethylphenyl)piperazino]-[4-phenyl-2-(trifluoromethyl)-1H-imidazol-5-yl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23F3N4O/c1-15-7-6-10-18(16(15)2)29-11-13-30(14-12-29)21(31)20-19(17-8-4-3-5-9-17)27-22(28-20)23(24,25)26/h3-10H,11-14H2,1-2H3,(H,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
FKRLYMBSCVMGAK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
428.18239586

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23F3N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
428.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=CC=C1)N2CCN(CC2)C(=O)C3=C(N=C(N3)C(F)(F)F)C4=CC=CC=C4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=CC=C1)N2CCN(CC2)C(=O)C3=C(N=C(N3)C(F)(F)F)C4=CC=CC=C4)C

> <PUBCHEM_CACTVS_TPSA>
52.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.18239586

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  15  8
13  17  8
15  18  8
16  19  8
17  21  8
18  22  8
21  22  8
25  27  8
25  28  8
27  29  8
28  30  8
29  31  8
30  31  8
7  16  8
7  23  8
8  19  8
8  23  8

$$$$