
 CHEMBL83617

 57 61  0  0  0  0  0  0  0  0999 V2000
   -1.0284    2.3497   -0.3899 C   0  0  0  0  0
    0.2414    3.1937   -0.6003 C   0  0  0  0  0
    1.4854    2.4070   -0.6615 N   0  0  0  0  0
    1.3825    1.4715   -1.8002 C   0  0  0  0  0
    0.0910    0.6993   -1.8582 C   0  0  0  0  0
   -1.0264    1.0695   -1.2044 C   0  0  0  0  0
   -2.2529    0.3212   -1.1808 C   0  0  0  0  0
   -3.0921    0.2521   -0.0879 C   0  0  0  0  0
   -4.1409   -0.5705   -0.3955 N   0  0  0  0  0
   -4.0095   -1.0459   -1.6788 C   0  0  0  0  0
   -2.8341   -0.4985   -2.2074 C   0  0  0  0  0
   -2.4888   -0.8344   -3.5379 C   0  0  0  0  0
   -3.2999   -1.7102   -4.2699 C   0  0  0  0  0
   -4.4495   -2.2349   -3.6998 C   0  0  0  0  0
   -4.8367   -1.9153   -2.4012 C   0  0  0  0  0
   -5.2115   -3.0709   -4.4181 F   0  0  0  0  0
    1.7866    1.6533    0.5755 C   0  0  0  0  0
    1.9935    2.5218    1.8299 C   0  0  0  0  0
    2.2835    1.6628    3.0804 C   0  0  0  0  0
    1.1041    0.7730    3.4737 C   0  0  0  0  0
    1.2732   -0.6184    3.6035 C   0  0  0  0  0
    2.6357   -1.2174    3.3763 C   0  0  0  0  0
    3.7020   -0.1709    3.6714 C   0  0  0  0  0
    3.5056    0.9499    2.8152 O   0  0  0  0  0
    0.1737   -1.4420    3.8910 C   0  0  0  0  0
   -1.0899   -0.8803    4.1048 C   0  0  0  0  0
   -1.2516    0.5070    4.0203 C   0  0  0  0  0
   -0.1624    1.3257    3.7167 C   0  0  0  0  0
   -2.2860   -1.7110    4.3997 C   0  0  0  0  0
   -3.4198   -1.3121    4.1610 O   0  0  0  0  0
   -2.0795   -2.9307    4.9842 N   0  0  0  0  0
   -1.8974    2.9656   -0.6537 H   0  0  0  0  0
   -1.1098    2.1055    0.6766 H   0  0  0  0  0
    0.1425    3.7535   -1.5412 H   0  0  0  0  0
    0.3050    3.9686    0.1714 H   0  0  0  0  0
    2.2252    0.7689   -1.7852 H   0  0  0  0  0
    1.4887    2.0349   -2.7359 H   0  0  0  0  0
    0.1205   -0.2198   -2.4338 H   0  0  0  0  0
   -3.0318    0.6961    0.8970 H   0  0  0  0  0
   -4.8957   -0.8071    0.2345 H   0  0  0  0  0
   -1.5986   -0.4186   -4.0000 H   0  0  0  0  0
   -3.0350   -1.9811   -5.2869 H   0  0  0  0  0
   -5.7431   -2.3330   -1.9775 H   0  0  0  0  0
    2.7178    1.0975    0.4055 H   0  0  0  0  0
    1.0153    0.9016    0.7726 H   0  0  0  0  0
    1.1238    3.1589    2.0152 H   0  0  0  0  0
    2.8483    3.1870    1.6496 H   0  0  0  0  0
    2.4870    2.3302    3.9276 H   0  0  0  0  0
    2.7879   -2.0883    4.0220 H   0  0  0  0  0
    2.6971   -1.5365    2.3296 H   0  0  0  0  0
    3.6912    0.1543    4.7192 H   0  0  0  0  0
    4.6939   -0.5829    3.4596 H   0  0  0  0  0
    0.3113   -2.5194    3.9176 H   0  0  0  0  0
   -2.2304    0.9518    4.1874 H   0  0  0  0  0
   -0.3196    2.4013    3.6575 H   0  0  0  0  0
   -1.1950   -3.2027    5.3874 H   0  0  0  0  0
   -2.9048   -3.4430    5.2651 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
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 31 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL83617

>  <PubChem CID>
9802187

>  <Formula>
C25H26FN3O2

>  <Molecular Weight>
419.500000

>  <IUPAC Name>
1-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CC=C1C2=CNC3=C2C=CC(=C3)F)CCC4C5=C(CCO4)C=C(C=C5)C(=O)N

>  <Isomeric SMILES>
C1CN(CC=C1C2=CNC3=C2C=CC(=C3)F)CCC4C5=C(CCO4)C=C(C=C5)C(=O)N

>  <InChI Std. ID>
InChI=1S/C25H26FN3O2/c26-19-2-4-21-22(15-28-23(21)14-19)16-5-9-29(10-6-16)11-7-24-20-3-1-18(25(27)30)13-17(20)8-12-31-24/h1-5,13-15,24,28H,6-12H2,(H2,27,30)

>  <InChI Key>
AYGLZYIWAZBQDC-UHFFFAOYSA-N

