
 CHEMBL3359519

 56 59  0  0  0  0  0  0  0  0999 V2000
   10.9268    5.0608    5.4777 C   0  0  0  0  0
   11.5781    3.7205    5.1495 C   0  0  0  0  0
   12.4309    3.2407    6.3188 C   0  0  0  0  0
   10.5584    2.7269    4.9323 O   0  0  0  0  0
   10.1405    2.6236    3.6326 C   0  0  0  0  0
    8.7751    2.7462    3.3509 C   0  0  0  0  0
    8.3466    2.6223    2.0133 C   0  0  0  0  0
    9.2538    2.3500    0.9793 C   0  0  0  0  0
   10.6066    2.1875    1.2968 C   0  0  0  0  0
   11.0452    2.3132    2.6141 C   0  0  0  0  0
    8.7861    2.2591   -0.4566 C   0  0  0  0  0
    8.7777    3.5394   -1.1004 O   0  0  0  0  0
   10.0133    4.0158   -1.4568 C   0  0  0  0  0
   10.2921    5.3357   -1.0842 C   0  0  0  0  0
   11.5485    5.8920   -1.3934 C   0  0  0  0  0
   12.4806    5.0985   -2.0815 C   0  0  0  0  0
   12.1992    3.7933   -2.4991 C   0  0  0  0  0
   10.9388    3.2712   -2.1876 C   0  0  0  0  0
   13.5826    5.8741   -2.2187 N   0  0  0  0  0
   14.8978    5.6792   -2.7982 C   0  0  0  0  0
   15.6751    6.8778   -2.2255 C   0  0  0  0  0
   14.6073    7.9701   -1.9060 C   0  0  0  0  0
   13.4014    7.1233   -1.7018 C   0  0  0  0  0
   12.1467    7.1769   -1.1615 C   0  0  0  0  0
   14.4349    8.9377   -3.0745 C   0  0  0  0  0
   13.6275   10.1393   -2.6744 C   0  0  0  0  0
   12.4454   10.3343   -2.8978 O   0  0  0  0  0
   14.3610   11.0607   -2.0194 O   0  0  0  0  0
    7.7568    2.9537    4.4420 C   0  0  0  0  0
    6.5903    3.4932    3.9747 F   0  0  0  0  0
    7.3931    1.7853    5.0434 F   0  0  0  0  0
    8.1514    3.7890    5.4423 F   0  0  0  0  0
   10.3085    5.4057    4.6422 H   0  0  0  0  0
   11.6808    5.8263    5.6853 H   0  0  0  0  0
   10.2670    4.9751    6.3476 H   0  0  0  0  0
   12.2357    3.8468    4.2812 H   0  0  0  0  0
   11.8208    3.0918    7.2165 H   0  0  0  0  0
   13.2270    3.9553    6.5499 H   0  0  0  0  0
   12.8885    2.2736    6.0839 H   0  0  0  0  0
    7.2882    2.7378    1.7776 H   0  0  0  0  0
   11.3340    1.9698    0.5177 H   0  0  0  0  0
   12.0972    2.1552    2.8346 H   0  0  0  0  0
    7.7506    1.8968   -0.4681 H   0  0  0  0  0
    9.3547    1.5056   -1.0133 H   0  0  0  0  0
    9.5514    5.9185   -0.5457 H   0  0  0  0  0
   12.9223    3.2075   -3.0563 H   0  0  0  0  0
   10.6952    2.2732   -2.5386 H   0  0  0  0  0
   15.3036    4.7168   -2.4781 H   0  0  0  0  0
   14.7934    5.7301   -3.8856 H   0  0  0  0  0
   16.1533    6.5692   -1.2854 H   0  0  0  0  0
   16.4704    7.2198   -2.8948 H   0  0  0  0  0
   14.8807    8.5016   -0.9875 H   0  0  0  0  0
   11.6846    8.0248   -0.6710 H   0  0  0  0  0
   13.9455    8.4687   -3.9371 H   0  0  0  0  0
   15.4071    9.2988   -3.4318 H   0  0  0  0  0
   13.7196   11.7811   -1.8409 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 15 24  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 46  1  0  0  0
 18 47  1  0  0  0
 19 23  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 21 51  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 22 52  1  0  0  0
 23 24  2  0  0  0
 24 53  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 25 55  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
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 29 31  1  0  0  0
 29 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3359519

>  <PubChem CID>
58329611

>  <Formula>
C24H24F3NO4

>  <Molecular Weight>
447.454000

>  <IUPAC Name>
2-[6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)OC1=C(C=C(C=C1)COC2=CC3=C(C=C2)N4CCC(C4=C3)CC(=O)O)C(F)(F)F

>  <Isomeric SMILES>
CC(C)OC1=C(C=C(C=C1)COC2=CC3=C(C=C2)N4CCC(C4=C3)CC(=O)O)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C24H24F3NO4/c1-14(2)32-22-6-3-15(9-19(22)24(25,26)27)13-31-18-4-5-20-17(10-18)11-21-16(12-23(29)30)7-8-28(20)21/h3-6,9-11,14,16H,7-8,12-13H2,1-2H3,(H,29,30)

>  <InChI Key>
BCGUKCVQRODEEB-UHFFFAOYSA-N

