
 CHEMBL2048293

 49 53  0  0  0  0  0  0  0  0999 V2000
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   -1.8359    1.7162    0.2696 C   0  0  0  0  0
   -0.8727    0.6343    0.1854 N   0  0  0  0  0
    0.4795    0.5627    0.2217 C   0  0  0  0  0
    0.7856   -0.7983    0.0704 C   0  0  0  0  0
    2.1415   -1.1859    0.0631 C   0  0  0  0  0
    3.1528   -0.2149    0.1912 C   0  0  0  0  0
    2.7983    1.1338    0.3400 C   0  0  0  0  0
    1.4609    1.5476    0.3624 C   0  0  0  0  0
    4.5612   -0.5997    0.1599 C   0  0  0  0  0
    4.9924   -1.8650    0.0215 N   0  0  0  0  0
    6.3787   -1.7482    0.0419 O   0  0  0  0  0
    6.6592   -0.4214    0.1902 C   0  0  0  0  0
    5.5814    0.3253    0.2657 N   0  0  0  0  0
    8.0658   -0.0364    0.2446 C   0  0  0  0  0
    8.4040    1.3248    0.3719 C   0  0  0  0  0
    9.7388    1.7326    0.4333 C   0  0  0  0  0
   10.7490    0.7688    0.3683 C   0  0  0  0  0
   10.4341   -0.5866    0.2408 C   0  0  0  0  0
    9.0957   -0.9865    0.1782 C   0  0  0  0  0
   11.4812   -1.5637    0.1762 C   0  0  0  0  0
   12.3266   -2.3563    0.1245 N   0  0  0  0  0
   10.1942    3.0138    0.5569 O   0  0  0  0  0
    9.2395    4.0622    0.6094 C   0  0  0  0  0
    8.4305    3.9248    1.6805 F   0  0  0  0  0
    9.8935    5.2384    0.7212 F   0  0  0  0  0
    8.4980    4.0961   -0.5174 F   0  0  0  0  0
   -0.4489   -1.5193   -0.0671 C   0  0  0  0  0
   -1.4478   -0.5847   -0.0224 C   0  0  0  0  0
   -2.9267   -0.4674   -0.1427 C   0  0  0  0  0
   -3.3500   -0.5598   -1.6074 C   0  0  0  0  0
   -4.8366   -0.4477   -1.7589 C   0  0  0  0  0
   -5.4576    0.5745   -1.9990 O   0  0  0  0  0
   -5.4766   -1.6157   -1.5755 O   0  0  0  0  0
   -3.3270    0.8342    1.5538 H   0  0  0  0  0
   -4.0141    1.4864    0.0683 H   0  0  0  0  0
   -1.5870    2.3674    1.1105 H   0  0  0  0  0
   -1.8118    2.2579   -0.6801 H   0  0  0  0  0
    2.3903   -2.2372   -0.0559 H   0  0  0  0  0
    3.5740    1.8923    0.4381 H   0  0  0  0  0
    1.2040    2.5957    0.4742 H   0  0  0  0  0
    7.5897    2.0464    0.4218 H   0  0  0  0  0
   11.7915    1.0829    0.4179 H   0  0  0  0  0
    8.8618   -2.0468    0.0798 H   0  0  0  0  0
   -0.5632   -2.5853   -0.2119 H   0  0  0  0  0
   -3.4421   -1.2231    0.4605 H   0  0  0  0  0
   -3.0284   -1.5107   -2.0515 H   0  0  0  0  0
   -2.8860    0.2247   -2.2185 H   0  0  0  0  0
   -6.4226   -1.3974   -1.7133 H   0  0  0  0  0
  1 30  1  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3 29  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5 28  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 40  1  0  0  0
  9 41  1  0  0  0
 10 14  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
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 15 16  2  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 17 18  2  0  0  0
 17 23  1  0  0  0
 18 19  1  0  0  0
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 19 20  2  0  0  0
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 20 44  1  0  0  0
 21 22  3  0  0  0
 23 24  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 28 29  2  0  0  0
 28 45  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 46  1  0  0  0
 31 32  1  0  0  0
 31 47  1  0  0  0
 31 48  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2048293

>  <PubChem CID>
44138103

>  <Formula>
C23H15F3N4O4

>  <Molecular Weight>
468.392000

>  <IUPAC Name>
2-[6-[5-[3-cyano-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1CN2C3=C(C=C(C=C3)C4=NOC(=N4)C5=CC(=CC(=C5)C#N)OC(F)(F)F)C=C2C1CC(=O)O

>  <Isomeric SMILES>
C1CN2C3=C(C=C(C=C3)C4=NOC(=N4)C5=CC(=CC(=C5)C#N)OC(F)(F)F)C=C2C1CC(=O)O

>  <InChI Std. ID>
InChI=1S/C23H15F3N4O4/c24-23(25,26)33-17-6-12(11-27)5-16(8-17)22-28-21(29-34-22)14-1-2-18-15(7-14)9-19-13(10-20(31)32)3-4-30(18)19/h1-2,5-9,13H,3-4,10H2,(H,31,32)

>  <InChI Key>
HHVPFOZVFPAJBT-UHFFFAOYSA-N

