
 CHEMBL79725

 56 60  0  0  0  0  0  0  0  0999 V2000
    0.8965   -1.0222    1.3555 C   0  0  0  0  0
   -0.4050   -0.4008    0.8643 C   0  0  0  0  0
   -0.3347    1.0261    1.2287 N   0  0  0  0  0
    0.3086    1.0012    2.5595 C   0  0  0  0  0
    1.2542   -0.2133    2.6044 C   0  0  0  0  0
    2.7011    0.1871    2.7488 C   0  0  0  0  0
    3.6421    0.3904    1.7559 C   0  0  0  0  0
    4.8174    0.7844    2.3348 N   0  0  0  0  0
    4.6696    0.8659    3.6978 C   0  0  0  0  0
    3.3587    0.4854    3.9918 C   0  0  0  0  0
    2.9476    0.4792    5.3430 C   0  0  0  0  0
    3.8547    0.8511    6.3417 C   0  0  0  0  0
    5.1477    1.2272    6.0048 C   0  0  0  0  0
    5.5887    1.2447    4.6831 C   0  0  0  0  0
    5.9980    1.5854    6.9772 F   0  0  0  0  0
    0.4493    1.7786    0.2290 C   0  0  0  0  0
    0.4648    3.2924    0.4850 C   0  0  0  0  0
    1.2597    4.0371   -0.6063 C   0  0  0  0  0
    1.2958    5.5404   -0.3653 C   0  0  0  0  0
    2.4988    6.1891   -0.0299 C   0  0  0  0  0
    3.7817    5.4015    0.0269 C   0  0  0  0  0
    3.4990    3.9195    0.2276 C   0  0  0  0  0
    2.5741    3.4689   -0.7608 O   0  0  0  0  0
    2.5181    7.5788    0.1707 C   0  0  0  0  0
    1.3382    8.3242    0.0662 C   0  0  0  0  0
    0.1434    7.6796   -0.2700 C   0  0  0  0  0
    0.1218    6.2998   -0.4825 C   0  0  0  0  0
    1.3102    9.7981    0.2660 C   0  0  0  0  0
    0.4095   10.4931   -0.1859 O   0  0  0  0  0
    2.3124   10.3558    1.0116 N   0  0  0  0  0
    0.7625   -2.0834    1.5931 H   0  0  0  0  0
    1.6573   -0.9632    0.5714 H   0  0  0  0  0
   -1.2535   -0.8561    1.3907 H   0  0  0  0  0
   -0.5704   -0.5692   -0.2053 H   0  0  0  0  0
    0.7881    1.9419    2.8453 H   0  0  0  0  0
   -0.4899    0.8445    3.2983 H   0  0  0  0  0
    0.9873   -0.8221    3.4797 H   0  0  0  0  0
    3.5788    0.2999    0.6797 H   0  0  0  0  0
    5.6699    0.9965    1.8341 H   0  0  0  0  0
    1.9369    0.1886    5.6120 H   0  0  0  0  0
    3.5538    0.8492    7.3849 H   0  0  0  0  0
    6.6037    1.5418    4.4449 H   0  0  0  0  0
   -0.0120    1.6227   -0.7547 H   0  0  0  0  0
    1.4717    1.3990    0.1566 H   0  0  0  0  0
    0.9080    3.5110    1.4622 H   0  0  0  0  0
   -0.5664    3.6661    0.5226 H   0  0  0  0  0
    0.7629    3.8718   -1.5704 H   0  0  0  0  0
    4.3056    5.5501   -0.9251 H   0  0  0  0  0
    4.4237    5.7645    0.8371 H   0  0  0  0  0
    4.4252    3.3491    0.1032 H   0  0  0  0  0
    3.1216    3.7076    1.2338 H   0  0  0  0  0
    3.4658    8.0691    0.3741 H   0  0  0  0  0
   -0.7762    8.2532   -0.3720 H   0  0  0  0  0
   -0.8192    5.8226   -0.7493 H   0  0  0  0  0
    2.9313    9.8114    1.5931 H   0  0  0  0  0
    2.2189   11.3425    1.2164 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6 10  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 27  1  0  0  0
 19 20  2  0  0  0
 20 24  1  0  0  0
 20 21  1  0  0  0
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 22 51  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
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 26 53  1  0  0  0
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 28 29  2  0  0  0
 30 55  1  0  0  0
 30 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL79725

>  <PubChem CID>
44461248

>  <Formula>
C24H26FN3O2

>  <Molecular Weight>
407.489000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CC1C2=CNC3=C2C=CC(=C3)F)CCC4C5=C(CCO4)C=C(C=C5)C(=O)N

>  <Isomeric SMILES>
C1CN(CC1C2=CNC3=C2C=CC(=C3)F)CCC4C5=C(CCO4)C=C(C=C5)C(=O)N

>  <InChI Std. ID>
InChI=1S/C24H26FN3O2/c25-18-2-4-20-21(13-27-22(20)12-18)17-5-8-28(14-17)9-6-23-19-3-1-16(24(26)29)11-15(19)7-10-30-23/h1-4,11-13,17,23,27H,5-10,14H2,(H2,26,29)

>  <InChI Key>
ASDKFOKSFQKONG-UHFFFAOYSA-N

