
 CHEMBL1935601

 48 52  0  0  0  0  0  0  0  0999 V2000
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    2.4377    1.4608    0.0816 C   0  0  0  0  0
    3.3381    0.5982   -0.8570 C   0  0  0  0  0
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    3.1825    1.8235    1.3374 C   0  0  0  0  0
    3.7568    3.0371    1.6539 C   0  0  0  0  0
    3.6318    4.1995    0.7387 C   0  0  0  0  0
    3.1657    3.7211   -0.6614 C   0  0  0  0  0
    2.0539    2.7378   -0.6225 N   0  0  0  0  0
    4.4018    2.8606    2.9026 C   0  0  0  0  0
    4.1626    1.5335    3.2582 C   0  0  0  0  0
    3.4216    0.9030    2.3031 O   0  0  0  0  0
    4.6293    0.9373    4.4249 C   0  0  0  0  0
    5.4050    1.7534    5.2581 C   0  0  0  0  0
    5.6639    3.0953    4.9519 C   0  0  0  0  0
    5.1633    3.6636    3.7711 C   0  0  0  0  0
    6.0602    1.0429    6.7531 S   0  0  0  0  0
    6.7550    2.0930    7.4744 O   0  0  0  0  0
    4.9770    0.3088    7.3824 O   0  0  0  0  0
    7.2901   -0.1378    6.2462 C   0  0  0  0  0
    6.9300   -1.4784    6.0598 C   0  0  0  0  0
    7.8985   -2.4039    5.6679 C   0  0  0  0  0
    9.2179   -1.9905    5.4801 C   0  0  0  0  0
    9.5615   -0.6576    5.6899 C   0  0  0  0  0
    8.6113    0.2790    6.0755 C   0  0  0  0  0
   10.8319   -0.2715    5.5163 F   0  0  0  0  0
    0.4462    0.5491   -1.6167 H   0  0  0  0  0
   -0.2595   -0.6581   -0.5621 H   0  0  0  0  0
    0.3451    1.3562    0.7542 H   0  0  0  0  0
    1.3087   -0.0133    1.2540 H   0  0  0  0  0
    3.2026    0.8776   -1.9106 H   0  0  0  0  0
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    1.5057   -2.1219   -0.8401 H   0  0  0  0  0
    2.8948    4.8996    1.1501 H   0  0  0  0  0
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    1.2878    3.1585   -0.0944 H   0  0  0  0  0
    4.3979   -0.0957    4.6544 H   0  0  0  0  0
    6.2553    3.7144    5.6249 H   0  0  0  0  0
    5.3675    4.7037    3.5332 H   0  0  0  0  0
    5.9052   -1.8098    6.2183 H   0  0  0  0  0
    7.6274   -3.4459    5.5140 H   0  0  0  0  0
    9.9828   -2.6999    5.1786 H   0  0  0  0  0
    8.9130    1.3086    6.2409 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
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  3  4  1  0  0  0
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  4 34  1  0  0  0
  5  6  1  0  0  0
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 12 13  2  0  0  0
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 15 16  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1935601

>  <PubChem CID>
53327611

>  <Formula>
C21H20FNO4S

>  <Molecular Weight>
401.452000

>  <IUPAC Name>
7-(3-fluorophenyl)sulfonylspiro[3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine-1,3'-oxane]

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC2(COC1)C3=C(CCN2)C4=C(O3)C=C(C=C4)S(=O)(=O)C5=CC=CC(=C5)F

>  <Isomeric SMILES>
C1CC2(COC1)C3=C(CCN2)C4=C(O3)C=C(C=C4)S(=O)(=O)C5=CC=CC(=C5)F

>  <InChI Std. ID>
InChI=1S/C21H20FNO4S/c22-14-3-1-4-15(11-14)28(24,25)16-5-6-17-18-7-9-23-21(8-2-10-26-13-21)20(18)27-19(17)12-16/h1,3-6,11-12,23H,2,7-10,13H2

>  <InChI Key>
OVDCCBDDPCBOAW-UHFFFAOYSA-N

