
 CHEMBL1935598

 47 50  0  0  0  0  0  0  0  0999 V2000
    1.0807    0.0593   -0.1212 C   0  0  0  0  0
    2.5848    0.2273    0.1570 C   0  0  0  0  0
    3.1418   -1.0159    0.7948 C   0  0  0  0  0
    3.9612   -1.1010    1.9007 C   0  0  0  0  0
    4.3594    0.1177    2.6488 C   0  0  0  0  0
    4.0554    1.3838    1.8055 C   0  0  0  0  0
    2.7322    1.3672    1.1336 N   0  0  0  0  0
    4.2505   -2.4766    2.0778 C   0  0  0  0  0
    3.5682   -3.1337    1.0539 C   0  0  0  0  0
    2.8883   -2.2432    0.2784 O   0  0  0  0  0
    3.5843   -4.5104    0.8551 C   0  0  0  0  0
    4.3461   -5.2464    1.7709 C   0  0  0  0  0
    5.0543   -4.6344    2.8130 C   0  0  0  0  0
    5.0121   -3.2423    2.9789 C   0  0  0  0  0
    4.3985   -7.0156    1.5878 S   0  0  0  0  0
    4.8460   -7.2732    0.2322 O   0  0  0  0  0
    5.1174   -7.5611    2.7247 O   0  0  0  0  0
    2.7277   -7.6012    1.7367 C   0  0  0  0  0
    2.1205   -8.2710    0.6686 C   0  0  0  0  0
    0.8056   -8.7217    0.7987 C   0  0  0  0  0
    0.1104   -8.5036    1.9890 C   0  0  0  0  0
    0.7342   -7.8413    3.0430 C   0  0  0  0  0
    2.0414   -7.3867    2.9338 C   0  0  0  0  0
    0.0614   -7.6387    4.1829 F   0  0  0  0  0
    3.3473    0.5520   -1.1623 C   0  0  0  0  0
    3.0540   -0.3977   -2.1961 O   0  0  0  0  0
    3.7966   -0.1374   -3.3783 C   0  0  0  0  0
    0.5227   -0.1594    0.7979 H   0  0  0  0  0
    0.8839   -0.7677   -0.8133 H   0  0  0  0  0
    0.6560    0.9685   -0.5625 H   0  0  0  0  0
    3.7928    0.1599    3.5867 H   0  0  0  0  0
    5.4251    0.0896    2.9001 H   0  0  0  0  0
    4.0988    2.2611    2.4613 H   0  0  0  0  0
    4.8424    1.5297    1.0561 H   0  0  0  0  0
    2.0201    1.2406    1.8544 H   0  0  0  0  0
    3.0446   -4.9624    0.0317 H   0  0  0  0  0
    5.6499   -5.2299    3.5037 H   0  0  0  0  0
    5.5643   -2.7683    3.7852 H   0  0  0  0  0
    2.6600   -8.4488   -0.2601 H   0  0  0  0  0
    0.3245   -9.2447   -0.0247 H   0  0  0  0  0
   -0.9125   -8.8498    2.1043 H   0  0  0  0  0
    2.5048   -6.8848    3.7774 H   0  0  0  0  0
    4.4307    0.5601   -0.9899 H   0  0  0  0  0
    3.0505    1.5455   -1.5226 H   0  0  0  0  0
    3.5841   -0.9312   -4.0996 H   0  0  0  0  0
    4.8710   -0.1363   -3.1698 H   0  0  0  0  0
    3.4951    0.8205   -3.8122 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 25  1  0  0  0
  3 10  1  0  0  0
  3  4  2  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  8 14  1  0  0  0
  8  9  2  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
 11 12  2  0  0  0
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 12 13  1  0  0  0
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 14 38  1  0  0  0
 15 18  1  0  0  0
 15 17  2  0  0  0
 15 16  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
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 20 21  2  0  0  0
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 21 22  1  0  0  0
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 22 23  2  0  0  0
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 25 26  1  0  0  0
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 27 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1935598

>  <PubChem CID>
57400391

>  <Formula>
C20H20FNO4S

>  <Molecular Weight>
389.441000

>  <IUPAC Name>
7-(3-fluorophenyl)sulfonyl-1-(methoxymethyl)-1-methyl-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1(C2=C(CCN1)C3=C(O2)C=C(C=C3)S(=O)(=O)C4=CC=CC(=C4)F)COC

>  <Isomeric SMILES>
CC1(C2=C(CCN1)C3=C(O2)C=C(C=C3)S(=O)(=O)C4=CC=CC(=C4)F)COC

>  <InChI Std. ID>
InChI=1S/C20H20FNO4S/c1-20(12-25-2)19-17(8-9-22-20)16-7-6-15(11-18(16)26-19)27(23,24)14-5-3-4-13(21)10-14/h3-7,10-11,22H,8-9,12H2,1-2H3

>  <InChI Key>
DTFIZXBTCSCPFU-UHFFFAOYSA-N

