
 SCHEMBL6117837

 43 46  0  0  0  0  0  0  0  0999 V2000
    3.1256   -0.8660    0.9030 C   0  0  0  0  0
    2.5784    0.3571    0.4232 O   0  0  0  0  0
    3.4597    1.3994    0.3116 C   0  0  0  0  0
    4.8418    1.2689    0.1481 C   0  0  0  0  0
    5.6425    2.4263    0.0450 C   0  0  0  0  0
    5.0479    3.6830    0.1246 C   0  0  0  0  0
    3.6561    3.8258    0.2577 C   0  0  0  0  0
    2.8796    2.6651    0.3366 C   0  0  0  0  0
    6.0739    4.6277    0.0897 N   0  0  0  0  0
    7.2759    3.9989   -0.1829 C   0  0  0  0  0
    7.0273    2.6375   -0.1584 C   0  0  0  0  0
    8.6314    4.5637   -0.4744 C   0  0  0  0  0
    9.0597    5.8700   -0.4081 C   0  0  0  0  0
   10.3597    5.9749   -0.8002 O   0  0  0  0  0
   10.7801    4.7246   -1.1106 C   0  0  0  0  0
    9.7649    3.8199   -0.9139 C   0  0  0  0  0
    5.8319    6.0565    0.2814 C   0  0  0  0  0
    5.9302    6.5122    1.7260 C   0  0  0  0  0
    5.5508    5.6998    2.8085 C   0  0  0  0  0
    5.5632    6.1832    4.1195 C   0  0  0  0  0
    5.9457    7.4960    4.3777 C   0  0  0  0  0
    6.3179    8.3296    3.3201 C   0  0  0  0  0
    6.3060    7.8388    2.0027 C   0  0  0  0  0
    6.7117    9.7399    3.5468 C   0  0  0  0  0
    7.0531   10.5267    2.6813 O   0  0  0  0  0
    6.6513   10.1061    4.8390 O   0  0  0  0  0
    2.2933   -1.5484    1.1003 H   0  0  0  0  0
    3.6659   -0.7171    1.8445 H   0  0  0  0  0
    3.7667   -1.3347    0.1500 H   0  0  0  0  0
    5.3214    0.3000    0.0805 H   0  0  0  0  0
    3.1783    4.7985    0.3114 H   0  0  0  0  0
    1.8003    2.7548    0.4394 H   0  0  0  0  0
    7.7625    1.8553   -0.2919 H   0  0  0  0  0
    8.6162    6.8105   -0.1224 H   0  0  0  0  0
   11.8026    4.6420   -1.4521 H   0  0  0  0  0
    9.8334    2.7571   -1.0953 H   0  0  0  0  0
    4.8287    6.2864   -0.0941 H   0  0  0  0  0
    6.5172    6.6038   -0.3676 H   0  0  0  0  0
    5.2287    4.6716    2.6568 H   0  0  0  0  0
    5.2631    5.5334    4.9384 H   0  0  0  0  0
    5.9421    7.8599    5.4021 H   0  0  0  0  0
    6.5809    8.5080    1.1877 H   0  0  0  0  0
    6.9292   11.0463    4.8322 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
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  7 31  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 17  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
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 12 13  2  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL6117837

>  <PubChem CID>
50907865

>  <Formula>
C21H17NO4

>  <Molecular Weight>
347.370000

>  <IUPAC Name>
3-[[2-(furan-3-yl)-5-methoxyindol-1-yl]methyl]benzoic acid

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC2=C(C=C1)N(C(=C2)C3=COC=C3)CC4=CC=CC(=C4)C(=O)O

>  <Isomeric SMILES>
COC1=CC2=C(C=C1)N(C(=C2)C3=COC=C3)CC4=CC=CC(=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C21H17NO4/c1-25-18-5-6-19-17(10-18)11-20(16-7-8-26-13-16)22(19)12-14-3-2-4-15(9-14)21(23)24/h2-11,13H,12H2,1H3,(H,23,24)

>  <InChI Key>
JCCLVIMVFWCORQ-UHFFFAOYSA-N

