
 CHEMBL2022584

 68 71  0  0  0  0  0  0  0  0999 V2000
    7.9680    0.7809    6.2049 C   0  0  0  0  0
    7.2363    1.6488    5.2008 C   0  0  0  0  0
    7.7068    1.3222    3.8947 O   0  0  0  0  0
    7.1075    2.1522    2.8990 C   0  0  0  0  0
    7.5824    1.7075    1.5173 C   0  0  0  0  0
    6.9784    2.4836    0.4798 O   0  0  0  0  0
    7.4688    3.7451    0.2883 C   0  0  0  0  0
    6.5278    4.7012   -0.0834 C   0  0  0  0  0
    6.9031    6.0297   -0.3464 C   0  0  0  0  0
    8.2625    6.4153   -0.2296 C   0  0  0  0  0
    9.2164    5.4335    0.1429 C   0  0  0  0  0
    8.8087    4.1058    0.3793 C   0  0  0  0  0
   10.6868    5.7539    0.2500 C   0  0  0  0  0
    8.6748    7.8051   -0.5133 C   0  0  0  0  0
    8.3615    8.8469    0.3761 C   0  0  0  0  0
    8.7079   10.1796    0.0937 C   0  0  0  0  0
    9.4214   10.4583   -1.0786 C   0  0  0  0  0
    9.7512    9.4346   -1.9654 C   0  0  0  0  0
    9.3707    8.1207   -1.6898 C   0  0  0  0  0
    8.3234   11.2870    1.0459 C   0  0  0  0  0
    9.3664   11.5085    2.0370 N   0  0  0  0  0
   10.4223   12.3979    1.8254 C   0  0  0  0  0
   10.3668   13.4856    0.9474 C   0  0  0  0  0
   11.4405   14.3576    0.8865 C   0  0  0  0  0
   12.5661   14.2128    1.6809 C   0  0  0  0  0
   12.6436   13.1661    2.5768 C   0  0  0  0  0
   11.5610   12.2791    2.6556 C   0  0  0  0  0
   13.5501   15.2739    1.3306 C   0  0  0  0  0
   12.6027   16.2090    0.5610 C   0  0  0  0  0
   11.4971   15.4371    0.0408 O   0  0  0  0  0
   14.2212   15.9913    2.4925 C   0  0  0  0  0
   15.4453   15.2564    2.9531 C   0  0  0  0  0
   15.5267   14.5096    3.9118 O   0  0  0  0  0
   16.5169   15.4971    2.1748 O   0  0  0  0  0
    5.8246    7.0108   -0.7307 C   0  0  0  0  0
    7.6279    0.9907    7.2228 H   0  0  0  0  0
    9.0475    0.9564    6.1501 H   0  0  0  0  0
    7.8064   -0.2804    5.9891 H   0  0  0  0  0
    7.4285    2.7062    5.4134 H   0  0  0  0  0
    6.1587    1.4600    5.2600 H   0  0  0  0  0
    7.3815    3.1974    3.0819 H   0  0  0  0  0
    6.0146    2.0785    2.9536 H   0  0  0  0  0
    7.2639    0.6696    1.3597 H   0  0  0  0  0
    8.6748    1.6728    1.4508 H   0  0  0  0  0
    5.4854    4.4015   -0.1710 H   0  0  0  0  0
    9.5663    3.3633    0.6093 H   0  0  0  0  0
   11.2250    4.9706    0.7950 H   0  0  0  0  0
   10.8489    6.6861    0.8000 H   0  0  0  0  0
   11.1288    5.8326   -0.7481 H   0  0  0  0  0
    7.8240    8.6151    1.2945 H   0  0  0  0  0
    9.7236   11.4777   -1.3081 H   0  0  0  0  0
   10.3010    9.6609   -2.8754 H   0  0  0  0  0
    9.6205    7.3356   -2.4006 H   0  0  0  0  0
    7.4134   10.9864    1.5808 H   0  0  0  0  0
    8.0343   12.1895    0.4978 H   0  0  0  0  0
    9.6818   10.6351    2.4507 H   0  0  0  0  0
    9.5095   13.6830    0.3178 H   0  0  0  0  0
   13.5084   13.0173    3.2152 H   0  0  0  0  0
   11.6128   11.4704    3.3821 H   0  0  0  0  0
   14.2855   14.8462    0.6371 H   0  0  0  0  0
   12.1831   16.9962    1.2017 H   0  0  0  0  0
   13.1190   16.6967   -0.2730 H   0  0  0  0  0
   13.5478   16.1145    3.3491 H   0  0  0  0  0
   14.5391   17.0004    2.2006 H   0  0  0  0  0
   17.2361   14.9731    2.5880 H   0  0  0  0  0
    6.1182    7.5942   -1.6089 H   0  0  0  0  0
    5.6117    7.6840    0.1056 H   0  0  0  0  0
    4.8925    6.4970   -0.9902 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
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 13 49  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
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 18 19  2  0  0  0
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 20 21  1  0  0  0
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 20 55  1  0  0  0
 21 22  1  0  0  0
 21 56  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 24 30  1  0  0  0
 24 25  2  0  0  0
 25 28  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 58  1  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 28 60  1  0  0  0
 29 30  1  0  0  0
 29 61  1  0  0  0
 29 62  1  0  0  0
 31 32  1  0  0  0
 31 63  1  0  0  0
 31 64  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 65  1  0  0  0
 35 66  1  0  0  0
 35 67  1  0  0  0
 35 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2022584

>  <PubChem CID>
11271473

>  <Formula>
C29H33NO5

>  <Molecular Weight>
475.585000

>  <IUPAC Name>
2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOCCOC1=CC(=C(C(=C1)C)C2=CC(=CC=C2)CNC3=CC4=C(C=C3)C(CO4)CC(=O)O)C

>  <Isomeric SMILES>
CCOCCOC1=CC(=C(C(=C1)C)C2=CC(=CC=C2)CNC3=CC4=C(C=C3)C(CO4)CC(=O)O)C

>  <InChI Std. ID>
InChI=1S/C29H33NO5/c1-4-33-10-11-34-25-12-19(2)29(20(3)13-25)22-7-5-6-21(14-22)17-30-24-8-9-26-23(15-28(31)32)18-35-27(26)16-24/h5-9,12-14,16,23,30H,4,10-11,15,17-18H2,1-3H3,(H,31,32)

>  <InChI Key>
LEQURGIJVFLRPH-UHFFFAOYSA-N

