
 CHEMBL2048287

 49 53  0  0  0  0  0  0  0  0999 V2000
   -3.3196    0.8271    0.4796 C   0  0  0  0  0
   -2.0098    1.6996    0.4887 C   0  0  0  0  0
   -0.9640    0.6785    0.2821 C   0  0  0  0  0
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   -2.9766   -0.5327   -0.2472 C   0  0  0  0  0
   -3.3927   -0.4922   -1.7182 C   0  0  0  0  0
   -3.0897   -1.7823   -2.4341 C   0  0  0  0  0
   -2.6017   -2.8003   -1.9715 O   0  0  0  0  0
   -3.4268   -1.7179   -3.7384 O   0  0  0  0  0
   -0.5299   -1.4360   -0.2640 N   0  0  0  0  0
    0.6882   -0.8027   -0.0666 C   0  0  0  0  0
    0.4328    0.5382    0.2746 C   0  0  0  0  0
    1.5188    1.4047    0.4959 C   0  0  0  0  0
    2.8333    0.9228    0.3656 C   0  0  0  0  0
    3.0473   -0.4250    0.0376 C   0  0  0  0  0
    1.9850   -1.3100   -0.1806 C   0  0  0  0  0
    3.9613    1.8237    0.5783 C   0  0  0  0  0
    5.2460    1.4311    0.5323 N   0  0  0  0  0
    5.9559    2.5812    0.8525 O   0  0  0  0  0
    5.0350    3.5667    1.0555 C   0  0  0  0  0
    3.7994    3.1654    0.8685 N   0  0  0  0  0
    5.5518    4.8681    1.4533 C   0  0  0  0  0
    6.7730    4.9746    2.1426 C   0  0  0  0  0
    7.2543    6.2167    2.5592 C   0  0  0  0  0
    6.5335    7.3705    2.2435 C   0  0  0  0  0
    5.3146    7.2833    1.5628 C   0  0  0  0  0
    4.8199    6.0319    1.1798 C   0  0  0  0  0
    4.5747    8.4756    1.2671 C   0  0  0  0  0
    3.9819    9.4443    1.0312 N   0  0  0  0  0
    8.4135    6.4292    3.2501 O   0  0  0  0  0
    8.8924    5.3528    4.0462 C   0  0  0  0  0
    9.3844    4.3638    3.2711 F   0  0  0  0  0
    9.8887    5.8061    4.8363 F   0  0  0  0  0
    7.9145    4.8613    4.8369 F   0  0  0  0  0
   -3.5929    0.6051    1.5204 H   0  0  0  0  0
   -4.1631    1.3594    0.0282 H   0  0  0  0  0
   -1.9019    2.2363    1.4351 H   0  0  0  0  0
   -2.0230    2.4147   -0.3399 H   0  0  0  0  0
   -3.4417   -1.3737    0.2782 H   0  0  0  0  0
   -2.8753    0.3177   -2.2473 H   0  0  0  0  0
   -4.4729   -0.3210   -1.7866 H   0  0  0  0  0
   -3.1700   -2.5910   -4.1019 H   0  0  0  0  0
   -0.6595   -2.3986   -0.5544 H   0  0  0  0  0
    1.3301    2.4434    0.7530 H   0  0  0  0  0
    4.0616   -0.8105   -0.0591 H   0  0  0  0  0
    2.1689   -2.3475   -0.4404 H   0  0  0  0  0
    7.3290    4.0630    2.3512 H   0  0  0  0  0
    6.9194    8.3426    2.5492 H   0  0  0  0  0
    3.8651    5.9602    0.6575 H   0  0  0  0  0
  1  5  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  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 16  1  0  0  0
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 14 15  1  0  0  0
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 24 30  1  0  0  0
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 26 28  1  0  0  0
 27 49  1  0  0  0
 28 29  3  0  0  0
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 31 33  1  0  0  0
 31 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2048287

>  <PubChem CID>
42630194

>  <Formula>
C23H15F3N4O4

>  <Molecular Weight>
468.392000

>  <IUPAC Name>
2-[7-[5-[3-cyano-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1CC2=C(C1CC(=O)O)NC3=C2C=C(C=C3)C4=NOC(=N4)C5=CC(=CC(=C5)C#N)OC(F)(F)F

>  <Isomeric SMILES>
C1CC2=C(C1CC(=O)O)NC3=C2C=C(C=C3)C4=NOC(=N4)C5=CC(=CC(=C5)C#N)OC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C23H15F3N4O4/c24-23(25,26)33-15-6-11(10-27)5-14(7-15)22-29-21(30-34-22)13-2-4-18-17(8-13)16-3-1-12(9-19(31)32)20(16)28-18/h2,4-8,12,28H,1,3,9H2,(H,31,32)

>  <InChI Key>
ODAGRTXRMUHDND-UHFFFAOYSA-N

