
 CHEMBL359564

 59 63  0  0  0  0  0  0  0  0999 V2000
    0.9521   -4.5437    1.5562 C   0  0  0  0  0
    0.4750   -3.2006    1.1200 C   0  0  0  0  0
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    0.4632   -0.9811    0.6755 C   0  0  0  0  0
    1.2947   -2.0973    0.8626 N   0  0  0  0  0
    2.7136   -2.0786    0.7981 C   0  0  0  0  0
    3.3015   -1.0258    1.0345 O   0  0  0  0  0
    3.5451   -3.2457    0.4338 C   0  0  0  0  0
    4.6312   -3.5954    1.2361 C   0  0  0  0  0
    5.4062   -4.7057    0.8946 C   0  0  0  0  0
    5.1214   -5.4534   -0.2539 C   0  0  0  0  0
    4.0571   -5.0708   -1.0723 C   0  0  0  0  0
    3.2711   -3.9641   -0.7339 C   0  0  0  0  0
    5.9561   -6.5166   -0.4545 O   0  0  0  0  0
    5.8086   -7.3001   -1.6401 C   0  0  0  0  0
    6.5293   -6.6577   -2.8270 C   0  0  0  0  0
    8.0251   -6.4895   -2.5498 C   0  0  0  0  0
    8.7539   -6.1212   -3.8106 C   0  0  0  0  0
   10.0472   -5.5857   -3.7387 C   0  0  0  0  0
   10.7284   -5.2273   -4.9026 C   0  0  0  0  0
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    8.8438   -5.9500   -6.2259 C   0  0  0  0  0
    8.1667   -6.3218   -5.0646 C   0  0  0  0  0
    6.9120   -6.8416   -5.2405 O   0  0  0  0  0
    6.3682   -7.4956   -4.0903 C   0  0  0  0  0
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   -3.8746   -1.3465   -0.8044 C   0  0  0  0  0
   -4.3329   -0.6359   -1.6850 O   0  0  0  0  0
   -3.7586   -2.6771   -0.9949 O   0  0  0  0  0
    1.2151   -5.1652    0.6965 H   0  0  0  0  0
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   -2.3749    1.5875    0.0833 H   0  0  0  0  0
   -0.0326    2.3168    0.0192 H   0  0  0  0  0
    1.8068    0.7141    0.3809 H   0  0  0  0  0
    4.8717   -3.0158    2.1244 H   0  0  0  0  0
    6.2455   -4.9886    1.5264 H   0  0  0  0  0
    3.8100   -5.6033   -1.9844 H   0  0  0  0  0
    2.4517   -3.6721   -1.3872 H   0  0  0  0  0
    4.7557   -7.5184   -1.8531 H   0  0  0  0  0
    6.2657   -8.2733   -1.4219 H   0  0  0  0  0
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    8.4533   -7.4241   -2.1656 H   0  0  0  0  0
    8.1757   -5.7130   -1.7903 H   0  0  0  0  0
   10.5257   -5.4355   -2.7735 H   0  0  0  0  0
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   -4.0740   -2.8079   -1.9138 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2 10  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
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 11 12  2  0  0  0
 13 14  2  0  0  0
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 30 56  1  0  0  0
 31 32  1  0  0  0
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 31 58  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL359564

>  <PubChem CID>
21974362

>  <Formula>
C28H25NO5

>  <Molecular Weight>
455.510000

>  <IUPAC Name>
2-[1-[4-(3,4-dihydro-2H-chromen-3-ylmethoxy)benzoyl]-2-methylindol-4-yl]acetic acid

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC2=C(C=CC=C2N1C(=O)C3=CC=C(C=C3)OCC4CC5=CC=CC=C5OC4)CC(=O)O

>  <Isomeric SMILES>
CC1=CC2=C(C=CC=C2N1C(=O)C3=CC=C(C=C3)OCC4CC5=CC=CC=C5OC4)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C28H25NO5/c1-18-13-24-21(15-27(30)31)6-4-7-25(24)29(18)28(32)20-9-11-23(12-10-20)33-16-19-14-22-5-2-3-8-26(22)34-17-19/h2-13,19H,14-17H2,1H3,(H,30,31)

>  <InChI Key>
YSSBWOZPOQDJSI-UHFFFAOYSA-N

