
 CHEMBL2204938

 60 66  0  0  0  0  0  0  0  0999 V2000
    1.7158   -0.9899   -0.3324 C   0  0  0  0  0
    2.8520   -0.1129    0.0017 C   0  0  0  0  0
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    3.7670    1.7302    0.8116 N   0  0  0  0  0
    2.5591    1.0621    0.6275 O   0  0  0  0  0
    6.1825    1.1858    0.2328 C   0  0  0  0  0
    6.6665    1.9086    1.4713 C   0  0  0  0  0
    7.4670    1.4009    2.4739 C   0  0  0  0  0
    7.9712    0.0037    2.4127 C   0  0  0  0  0
    7.1528   -0.8126    1.3699 C   0  0  0  0  0
    6.9478   -0.0958    0.0817 N   0  0  0  0  0
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    7.7488   -3.2371    1.7912 N   0  0  0  0  0
    8.6004   -4.1219    1.1783 C   0  0  0  0  0
    9.2559   -3.5447    0.1052 C   0  0  0  0  0
    8.7666   -2.2601    0.0882 N   0  0  0  0  0
   10.2198   -4.0757   -0.8558 C   0  0  0  0  0
   11.1537   -3.2386   -1.4884 C   0  0  0  0  0
   12.0675   -3.7584   -2.4101 C   0  0  0  0  0
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   11.1409   -5.9649   -2.0870 C   0  0  0  0  0
   10.2284   -5.4457   -1.1644 C   0  0  0  0  0
   12.9258   -5.6121   -3.5857 F   0  0  0  0  0
    7.6714    2.4268    3.4340 C   0  0  0  0  0
    8.3887    2.5189    4.6422 C   0  0  0  0  0
    8.3781    3.7230    5.3563 C   0  0  0  0  0
    7.6674    4.8243    4.8840 C   0  0  0  0  0
    6.9441    4.7567    3.6899 C   0  0  0  0  0
    6.9642    3.5462    2.9876 C   0  0  0  0  0
    6.3446    3.1992    1.8073 N   0  0  0  0  0
    6.5203    1.9683   -1.0286 C   0  0  0  0  0
    7.5816    2.8317   -1.2642 C   0  0  0  0  0
    7.4458    3.2869   -2.5401 N   0  0  0  0  0
    6.3833    2.7713   -3.1788 N   0  0  0  0  0
    5.8322    1.9625   -2.2711 C   0  0  0  0  0
    8.2922    4.2381   -3.2179 C   0  0  0  0  0
    0.7600   -0.5211   -0.0782 H   0  0  0  0  0
    1.7908   -1.9340    0.2148 H   0  0  0  0  0
    1.7113   -1.2106   -1.4041 H   0  0  0  0  0
    9.0345    0.0267    2.1400 H   0  0  0  0  0
    7.8967   -0.4727    3.3980 H   0  0  0  0  0
    6.1701   -1.0522    1.7994 H   0  0  0  0  0
    6.3509   -0.6910   -0.5004 H   0  0  0  0  0
    8.7014   -5.1348    1.5464 H   0  0  0  0  0
    8.9790   -1.5328   -0.5806 H   0  0  0  0  0
   11.1970   -2.1764   -1.2617 H   0  0  0  0  0
   12.7922   -3.1137   -2.8969 H   0  0  0  0  0
   11.1435   -7.0228   -2.3289 H   0  0  0  0  0
    9.5153   -6.1226   -0.6994 H   0  0  0  0  0
    8.9445    1.6659    5.0196 H   0  0  0  0  0
    8.9300    3.7969    6.2901 H   0  0  0  0  0
    7.6711    5.7505    5.4540 H   0  0  0  0  0
    6.3875    5.6145    3.3269 H   0  0  0  0  0
    5.7410    3.8091    1.2709 H   0  0  0  0  0
    8.3965    3.1494   -0.6271 H   0  0  0  0  0
    4.9480    1.4017   -2.5494 H   0  0  0  0  0
    9.1611    4.4611   -2.5934 H   0  0  0  0  0
    7.7126    5.1484   -3.3914 H   0  0  0  0  0
    8.6174    3.8019   -4.1657 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 25  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 43  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
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 15 16  2  0  0  0
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 16 18  1  0  0  0
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 32 36  1  0  0  0
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 34 35  1  0  0  0
 34 37  1  0  0  0
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 37 58  1  0  0  0
 37 59  1  0  0  0
 37 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2204938

>  <PubChem CID>
71462983

>  <Formula>
C27H23FN8O

>  <Molecular Weight>
494.534000

>  <IUPAC Name>
3-[(1R,3S)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=NC(=NO1)C2(C3=C(CC(N2)C4=NC=C(N4)C5=CC=C(C=C5)F)C6=CC=CC=C6N3)C7=CN(N=C7)C

>  <Isomeric SMILES>
CC1=NC(=NO1)[C@]2(C3=C(C[C@H](N2)C4=NC=C(N4)C5=CC=C(C=C5)F)C6=CC=CC=C6N3)C7=CN(N=C7)C

>  <InChI Std. ID>
InChI=1S/C27H23FN8O/c1-15-31-26(35-37-15)27(17-12-30-36(2)14-17)24-20(19-5-3-4-6-21(19)32-24)11-22(34-27)25-29-13-23(33-25)16-7-9-18(28)10-8-16/h3-10,12-14,22,32,34H,11H2,1-2H3,(H,29,33)/t22-,27+/m0/s1

>  <InChI Key>
NTIFDLOQPKMIJK-WXVAWEFUSA-N

