
 CHEMBL80505

 32 35  0  0  0  0  0  0  0  0999 V2000
   -3.0674   -1.1796   -0.2634 C   0  0  0  0  0
   -3.0906    0.3574   -0.2541 C   0  0  0  0  0
   -1.6965    0.6706   -0.0419 N   0  0  0  0  0
   -1.0984    1.9167    0.0536 C   0  0  0  0  0
    0.2402    2.0483    0.1449 C   0  0  0  0  0
    1.0851    0.8389    0.1313 C   0  0  0  0  0
    2.4765    0.9363    0.2273 C   0  0  0  0  0
    3.2641   -0.2200    0.2075 C   0  0  0  0  0
    2.6709   -1.4798    0.0916 C   0  0  0  0  0
    1.2846   -1.5939   -0.0053 C   0  0  0  0  0
    0.5020   -0.4386    0.0154 C   0  0  0  0  0
   -0.9732   -0.5022   -0.0857 C   0  0  0  0  0
   -1.6408   -1.6188   -0.2261 N   0  0  0  0  0
   -1.9347    3.1224    0.0613 C   0  0  0  0  0
   -2.6391    3.5039    1.1996 C   0  0  0  0  0
   -3.4302    4.6016    1.2733 N   0  0  0  0  0
   -3.5148    5.3609    0.1597 C   0  0  0  0  0
   -2.8497    5.0736   -1.0217 C   0  0  0  0  0
   -2.0476    3.9354   -1.0691 C   0  0  0  0  0
   -3.5542   -1.5738   -1.1614 H   0  0  0  0  0
   -3.5876   -1.5820    0.6127 H   0  0  0  0  0
   -3.4444    0.7448   -1.2156 H   0  0  0  0  0
   -3.7341    0.7330    0.5478 H   0  0  0  0  0
    0.7242    3.0153    0.2270 H   0  0  0  0  0
    2.9609    1.9053    0.3177 H   0  0  0  0  0
    4.3461   -0.1382    0.2826 H   0  0  0  0  0
    3.2898   -2.3737    0.0770 H   0  0  0  0  0
    0.8181   -2.5714   -0.0956 H   0  0  0  0  0
   -2.5875    2.9171    2.1134 H   0  0  0  0  0
   -4.1523    6.2367    0.2443 H   0  0  0  0  0
   -2.9534    5.7202   -1.8857 H   0  0  0  0  0
   -1.5179    3.6844   -1.9844 H   0  0  0  0  0
  1  2  1  0  0  0
  1 13  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  4  5  2  0  0  0
  4 14  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 25  1  0  0  0
  8  9  2  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
 10 11  2  0  0  0
 10 28  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 29  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 30  1  0  0  0
 18 19  2  0  0  0
 18 31  1  0  0  0
 19 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL80505

>  <PubChem CID>
10444655

>  <Formula>
C16H13N3

>  <Molecular Weight>
247.301000

>  <IUPAC Name>
5-pyridin-3-yl-2,3-dihydroimidazo[2,1-a]isoquinoline

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN2C(=CC3=CC=CC=C3C2=N1)C4=CN=CC=C4

>  <Isomeric SMILES>
C1CN2C(=CC3=CC=CC=C3C2=N1)C4=CN=CC=C4

>  <InChI Std. ID>
InChI=1S/C16H13N3/c1-2-6-14-12(4-1)10-15(13-5-3-7-17-11-13)19-9-8-18-16(14)19/h1-7,10-11H,8-9H2

>  <InChI Key>
AOUCELMJZHXMIS-UHFFFAOYSA-N

