
 CHEMBL109548

 48 51  0  0  0  0  0  0  0  0999 V2000
    2.2770    0.6213   -1.9586 C   0  0  0  0  0
    0.8132    0.9065   -1.6233 C   0  0  0  0  0
   -0.0932   -0.1501   -2.0964 N   0  0  0  0  0
    0.3120   -1.4776   -1.5890 C   0  0  0  0  0
    1.7822   -1.8179   -1.8493 C   0  0  0  0  0
    2.7465   -0.7165   -1.3927 C   0  0  0  0  0
    2.8745   -0.6753    0.1340 C   0  0  0  0  0
    1.9591   -1.0275    0.8775 O   0  0  0  0  0
    4.1393   -0.1963    0.7718 C   0  0  0  0  0
    5.1196    0.5270    0.0808 C   0  0  0  0  0
    6.2672    0.9649    0.7506 C   0  0  0  0  0
    6.4378    0.6708    2.0992 C   0  0  0  0  0
    5.4806   -0.0514    2.7980 C   0  0  0  0  0
    4.3294   -0.4806    2.1359 C   0  0  0  0  0
    7.5400    1.0915    2.7320 F   0  0  0  0  0
   -1.4783    0.1085   -1.6328 C   0  0  0  0  0
   -2.1488    1.3682   -2.2209 C   0  0  0  0  0
   -2.4119    1.2402   -3.7379 C   0  0  0  0  0
   -3.8971    1.0029   -3.8459 C   0  0  0  0  0
   -4.5099    0.6920   -4.8530 O   0  0  0  0  0
   -4.5268    1.2737   -2.5623 C   0  0  0  0  0
   -5.8725    1.3015   -2.2448 C   0  0  0  0  0
   -6.2170    1.6313   -0.9336 C   0  0  0  0  0
   -5.2199    1.9241    0.0130 C   0  0  0  0  0
   -3.8656    1.8790   -0.3345 C   0  0  0  0  0
   -3.5270    1.5439   -1.6371 C   0  0  0  0  0
    2.4003    0.6103   -3.0500 H   0  0  0  0  0
    2.8889    1.4485   -1.5843 H   0  0  0  0  0
    0.5598    1.8530   -2.1134 H   0  0  0  0  0
    0.7073    1.0643   -0.5429 H   0  0  0  0  0
    0.0955   -1.5637   -0.5181 H   0  0  0  0  0
   -0.2968   -2.2452   -2.0842 H   0  0  0  0  0
    2.0253   -2.7654   -1.3528 H   0  0  0  0  0
    1.9194   -1.9830   -2.9262 H   0  0  0  0  0
    3.7334   -0.9677   -1.8002 H   0  0  0  0  0
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    5.6305   -0.2739    3.8498 H   0  0  0  0  0
    3.5784   -1.0420    2.6905 H   0  0  0  0  0
   -1.4920    0.1667   -0.5351 H   0  0  0  0  0
   -2.1022   -0.7584   -1.8954 H   0  0  0  0  0
   -1.5619    2.2699   -2.0179 H   0  0  0  0  0
   -1.8565    0.4222   -4.2036 H   0  0  0  0  0
   -2.1792    2.1804   -4.2498 H   0  0  0  0  0
   -6.6278    1.0801   -2.9919 H   0  0  0  0  0
   -7.2638    1.6646   -0.6402 H   0  0  0  0  0
   -5.5053    2.1825    1.0308 H   0  0  0  0  0
   -3.1019    2.0958    0.4069 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
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  2 30  1  0  0  0
  3  4  1  0  0  0
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  4  5  1  0  0  0
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  9 10  2  0  0  0
  9 14  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL109548

>  <PubChem CID>
44326982

>  <Formula>
C22H22FNO2

>  <Molecular Weight>
351.421000

>  <IUPAC Name>
3-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-2,3-dihydroinden-1-one

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CC3CC(=O)C4=CC=CC=C34

>  <Isomeric SMILES>
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CC3CC(=O)C4=CC=CC=C34

>  <InChI Std. ID>
InChI=1S/C22H22FNO2/c23-18-7-5-15(6-8-18)22(26)16-9-11-24(12-10-16)14-17-13-21(25)20-4-2-1-3-19(17)20/h1-8,16-17H,9-14H2

>  <InChI Key>
GMDLSAWBJALPNC-UHFFFAOYSA-N

