318645
  -OEChem-06191320232D

 47 51  0     0  0  0  0  0  0999 V2000
    3.6417   -1.8537    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6411   -1.8205    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2305   -0.5005    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7154    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.7154    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -0.1507    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5298    1.2154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5836    1.5201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5298    0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3958   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619    0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3958    1.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619    1.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5836   -0.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3958   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1279   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    2.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1719    1.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1127   -0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2778    3.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1799    2.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5298   -1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1279   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9939    0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5298   -2.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -2.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9939   -1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8600   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3958   -3.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8600   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8393    3.0606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7052    1.4060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2754    3.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7180    3.0717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929   -1.4746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988   -1.4746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5910   -1.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9939    0.8354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929   -3.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988   -3.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9939   -2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3969    0.0254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3958   -3.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3969   -1.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 21  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 24  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  2  0  0  0  0
 17 27  1  0  0  0  0
 18 22  1  0  0  0  0
 18 34  1  0  0  0  0
 19 23  1  0  0  0  0
 19 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 28  1  0  0  0  0
 24 38  1  0  0  0  0
 25 29  2  0  0  0  0
 25 39  1  0  0  0  0
 26 30  1  0  0  0  0
 26 40  1  0  0  0  0
 27 31  2  0  0  0  0
 27 41  1  0  0  0  0
 28 32  2  0  0  0  0
 28 42  1  0  0  0  0
 29 32  1  0  0  0  0
 29 43  1  0  0  0  0
 30 33  2  0  0  0  0
 30 44  1  0  0  0  0
 31 33  1  0  0  0  0
 31 45  1  0  0  0  0
 32 46  1  0  0  0  0
 33 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
318645

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
667

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7AcAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFix9AAAHQAIAAAADAiBHhAwwPIIEACiAyRiRACShCAhAiAYmCAwZJgIIOLA0dGEpAhgiADIyAcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4,5-diphenyl-2,3-bis(trifluoromethyl)pyrazolo[1,5-a]quinoline

> <PUBCHEM_IUPAC_CAS_NAME>
4,5-diphenyl-2,3-bis(trifluoromethyl)pyrazolo[1,5-a]quinoline

> <PUBCHEM_IUPAC_NAME>
4,5-diphenyl-2,3-bis(trifluoromethyl)pyrazolo[1,5-a]quinoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,5-diphenyl-2,3-bis(trifluoromethyl)pyrazolo[1,5-a]quinoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4,5-diphenyl-2,3-bis(trifluoromethyl)pyrazolo[1,5-a]quinoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H14F6N2/c26-24(27,28)21-22-20(16-11-5-2-6-12-16)19(15-9-3-1-4-10-15)17-13-7-8-14-18(17)33(22)32-23(21)25(29,30)31/h1-14H

> <PUBCHEM_IUPAC_INCHIKEY>
NQMYAAHKNKGOIB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.5

> <PUBCHEM_EXACT_MASS>
456.106118

> <PUBCHEM_MOLECULAR_FORMULA>
C25H14F6N2

> <PUBCHEM_MOLECULAR_WEIGHT>
456.382479

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=C(C3=C(C(=NN3C4=CC=CC=C42)C(F)(F)F)C(F)(F)F)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=C(C3=C(C(=NN3C4=CC=CC=C42)C(F)(F)F)C(F)(F)F)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
17.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.106118

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  11  8
11  13  8
12  13  8
12  18  8
13  19  8
14  15  8
16  24  8
16  25  8
17  26  8
17  27  8
18  22  8
19  23  8
22  23  8
24  28  8
25  29  8
26  30  8
27  31  8
28  32  8
29  32  8
30  33  8
31  33  8
7  12  8
7  8  8
7  9  8
8  15  8
9  10  8
9  14  8

$$$$