
 MLS003230991

 44 48  0  0  0  0  0  0  0  0999 V2000
   -3.5483    2.1863   -0.4716 C   0  0  0  0  0
   -2.6767    3.1047   -1.0607 C   0  0  0  0  0
   -1.2980    2.8997   -1.0026 C   0  0  0  0  0
   -0.7901    1.7704   -0.3560 C   0  0  0  0  0
   -1.6701    0.8351    0.2389 C   0  0  0  0  0
   -3.0491    1.0539    0.1781 C   0  0  0  0  0
   -1.1199   -0.3656    0.9049 C   0  0  0  0  0
    0.2109   -0.5646    0.9288 C   0  0  0  0  0
    1.0907    0.3514    0.3462 N   0  0  0  0  0
    0.6473    1.5072   -0.2817 C   0  0  0  0  0
    1.6465    2.2238   -0.7491 N   0  0  0  0  0
    2.7776    1.5098   -0.4350 C   0  0  0  0  0
    2.4694    0.3385    0.2373 C   0  0  0  0  0
    3.3369   -0.7599    0.7638 C   0  0  0  0  0
    3.5513   -1.9555   -0.1593 C   0  0  0  0  0
    3.0478   -1.9612   -1.4771 C   0  0  0  0  0
    3.2331   -3.0520   -2.3287 C   0  0  0  0  0
    3.9329   -4.1658   -1.8899 C   0  0  0  0  0
    4.4553   -4.1824   -0.5998 C   0  0  0  0  0
    4.2832   -3.0890    0.2794 C   0  0  0  0  0
    4.9171   -3.2282    1.6509 C   0  0  0  0  0
    4.3958   -4.2802    2.3460 F   0  0  0  0  0
    6.2576   -3.4664    1.5773 F   0  0  0  0  0
    4.7836   -2.1523    2.4719 F   0  0  0  0  0
    4.1409    1.9685   -0.8182 C   0  0  0  0  0
    4.4263    3.1484   -1.4792 C   0  0  0  0  0
    5.8304    3.1939   -1.6523 C   0  0  0  0  0
    6.3187    2.0394   -1.0897 C   0  0  0  0  0
    5.3060    1.2925   -0.5812 O   0  0  0  0  0
   -4.6220    2.3525   -0.5212 H   0  0  0  0  0
   -3.0719    3.9815   -1.5677 H   0  0  0  0  0
   -0.6205    3.6148   -1.4639 H   0  0  0  0  0
   -3.7448    0.3499    0.6277 H   0  0  0  0  0
   -1.8066   -1.0737    1.3563 H   0  0  0  0  0
    0.6411   -1.4412    1.3963 H   0  0  0  0  0
    2.8956   -1.1220    1.7003 H   0  0  0  0  0
    4.3179   -0.3458    1.0216 H   0  0  0  0  0
    2.5031   -1.1081   -1.8770 H   0  0  0  0  0
    2.8315   -3.0229   -3.3388 H   0  0  0  0  0
    4.0798   -5.0149   -2.5521 H   0  0  0  0  0
    5.0127   -5.0600   -0.2711 H   0  0  0  0  0
    3.6959    3.8819   -1.7930 H   0  0  0  0  0
    6.4120    3.9703   -2.1284 H   0  0  0  0  0
    7.3093    1.6223   -0.9750 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 25  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 20  2  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 42  1  0  0  0
 27 28  2  0  0  0
 27 43  1  0  0  0
 28 29  1  0  0  0
 28 44  1  0  0  0
M  END

>  <Chemical Name>
MLS003230991

>  <PubChem CID>
51360001

>  <Formula>
C23H15F3N2O

>  <Molecular Weight>
392.381000

>  <IUPAC Name>
2-(furan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[2,1-a]isoquinoline

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C2C(=C1)C=CN3C2=NC(=C3CC4=CC=CC=C4C(F)(F)F)C5=CC=CO5

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C=CN3C2=NC(=C3CC4=CC=CC=C4C(F)(F)F)C5=CC=CO5

>  <InChI Std. ID>
InChI=1S/C23H15F3N2O/c24-23(25,26)18-9-4-2-7-16(18)14-19-21(20-10-5-13-29-20)27-22-17-8-3-1-6-15(17)11-12-28(19)22/h1-13H,14H2

>  <InChI Key>
JGUBEXLRWYVZIG-UHFFFAOYSA-N

