
 CHEMBL1935599

 48 52  0  0  0  0  0  0  0  0999 V2000
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   -3.3404    0.4476   -0.9028 C   0  0  0  0  0
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   -2.5957   -1.6530    0.2241 C   0  0  0  0  0
   -2.7940   -2.3701    1.5751 C   0  0  0  0  0
   -2.0885   -3.7203    1.6350 C   0  0  0  0  0
   -2.4623   -4.5400    0.5309 O   0  0  0  0  0
   -2.0915   -3.9573   -0.7161 C   0  0  0  0  0
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   -0.9366    0.2695   -0.3000 C   0  0  0  0  0
    0.4722    0.3988   -0.2369 C   0  0  0  0  0
    0.9372   -0.8325    0.2225 C   0  0  0  0  0
   -0.1026   -1.6874    0.4416 O   0  0  0  0  0
    2.2793   -1.1373    0.4276 C   0  0  0  0  0
    3.1858   -0.1057    0.1485 C   0  0  0  0  0
    2.7686    1.1463   -0.3206 C   0  0  0  0  0
    1.4064    1.4120   -0.5176 C   0  0  0  0  0
    4.9201   -0.4154    0.4039 S   0  0  0  0  0
    5.2337   -1.6118   -0.3560 O   0  0  0  0  0
    5.6356    0.8242    0.1693 O   0  0  0  0  0
    5.1320   -0.7889    2.1274 C   0  0  0  0  0
    5.6379   -2.0333    2.5192 C   0  0  0  0  0
    5.7951   -2.3143    3.8777 C   0  0  0  0  0
    5.4498   -1.3550    4.8307 C   0  0  0  0  0
    4.9550   -0.1199    4.4208 C   0  0  0  0  0
    4.7928    0.1794    3.0747 C   0  0  0  0  0
    4.6287    0.7963    5.3411 F   0  0  0  0  0
   -2.1378    1.9617    0.0943 H   0  0  0  0  0
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   -4.1642    1.1701   -0.9254 H   0  0  0  0  0
   -3.3429   -0.0432   -1.8833 H   0  0  0  0  0
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   -2.5312   -2.2184   -1.9010 H   0  0  0  0  0
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    2.5860   -2.1176    0.7729 H   0  0  0  0  0
    3.4952    1.9267   -0.5425 H   0  0  0  0  0
    1.0835    2.3826   -0.8835 H   0  0  0  0  0
    5.9155   -2.7829    1.7802 H   0  0  0  0  0
    6.1900   -3.2776    4.1932 H   0  0  0  0  0
    5.5687   -1.5597    5.8906 H   0  0  0  0  0
    4.4178    1.1565    2.7864 H   0  0  0  0  0
  1  2  1  0  0  0
  1 11  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
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  8 39  1  0  0  0
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  9 41  1  0  0  0
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 12 13  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1935599

>  <PubChem CID>
57393468

>  <Formula>
C21H20FNO4S

>  <Molecular Weight>
401.452000

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

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CNC2(CCOCC2)C3=C1C4=C(O3)C=C(C=C4)S(=O)(=O)C5=CC=CC(=C5)F

>  <Isomeric SMILES>
C1CNC2(CCOCC2)C3=C1C4=C(O3)C=C(C=C4)S(=O)(=O)C5=CC=CC(=C5)F

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

>  <InChI Key>
MWYHJSSIWDLJIQ-UHFFFAOYSA-N

