
 CHEMBL2204937

 60 66  0  0  0  0  0  0  0  0999 V2000
    1.8197   -1.5008    1.0317 C   0  0  0  0  0
    2.8311   -0.4530    0.8118 C   0  0  0  0  0
    4.1010   -0.5618    0.4972 N   0  0  0  0  0
    4.5204    0.7578    0.5185 C   0  0  0  0  0
    3.5362    1.6432    0.7620 N   0  0  0  0  0
    2.4178    0.8364    0.9688 O   0  0  0  0  0
    5.9801    1.1715    0.2734 C   0  0  0  0  0
    6.5095    1.9582    1.4526 C   0  0  0  0  0
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    8.0939    0.2142    2.2654 C   0  0  0  0  0
    7.2507   -0.7043    1.3355 C   0  0  0  0  0
    6.8304   -0.0480    0.0667 N   0  0  0  0  0
    8.0522   -1.9385    1.0176 C   0  0  0  0  0
    8.1303   -3.0478    1.7208 N   0  0  0  0  0
    8.9889   -3.8616    1.0232 C   0  0  0  0  0
    9.4558   -3.2510   -0.1257 C   0  0  0  0  0
    8.8418   -2.0208   -0.1043 N   0  0  0  0  0
   10.3513   -3.7069   -1.1859 C   0  0  0  0  0
   11.1322   -2.7985   -1.9182 C   0  0  0  0  0
   11.9824   -3.2465   -2.9338 C   0  0  0  0  0
   12.0540   -4.6036   -3.2192 C   0  0  0  0  0
   11.2950   -5.5219   -2.5069 C   0  0  0  0  0
   10.4465   -5.0743   -1.4904 C   0  0  0  0  0
   12.8674   -5.0315   -4.1931 F   0  0  0  0  0
    7.6222    2.5940    3.3197 C   0  0  0  0  0
    8.4233    2.7657    4.4649 C   0  0  0  0  0
    8.3386    3.9602    5.1884 C   0  0  0  0  0
    7.4725    4.9752    4.7866 C   0  0  0  0  0
    6.6646    4.8279    3.6557 C   0  0  0  0  0
    6.7595    3.6267    2.9433 C   0  0  0  0  0
    6.0838    3.2110    1.8167 N   0  0  0  0  0
    6.1376    1.9490   -1.0247 C   0  0  0  0  0
    7.0996    2.8905   -1.3652 C   0  0  0  0  0
    6.8182    3.3045   -2.6315 N   0  0  0  0  0
    5.7545    2.6854   -3.1688 N   0  0  0  0  0
    5.3473    1.8608   -2.2006 C   0  0  0  0  0
    7.5235    4.3041   -3.3964 C   0  0  0  0  0
    1.0184   -1.4240    0.2915 H   0  0  0  0  0
    1.3818   -1.4059    2.0300 H   0  0  0  0  0
    2.2695   -2.4954    0.9512 H   0  0  0  0  0
    9.1082    0.3443    1.8667 H   0  0  0  0  0
    8.1887   -0.2472    3.2558 H   0  0  0  0  0
    6.3541   -1.0280    1.8818 H   0  0  0  0  0
    6.2232   -0.7151   -0.4176 H   0  0  0  0  0
    9.2312   -4.8508    1.3911 H   0  0  0  0  0
    8.9008   -1.2947   -0.8043 H   0  0  0  0  0
   11.1058   -1.7342   -1.6988 H   0  0  0  0  0
   12.5897   -2.5466   -3.4980 H   0  0  0  0  0
   11.3643   -6.5783   -2.7458 H   0  0  0  0  0
    9.8508   -5.8052   -0.9481 H   0  0  0  0  0
    9.0990    1.9790    4.7872 H   0  0  0  0  0
    8.9541    4.0947    6.0743 H   0  0  0  0  0
    7.4213    5.8961    5.3633 H   0  0  0  0  0
    5.9877    5.6181    3.3486 H   0  0  0  0  0
    5.3723    3.7483    1.3376 H   0  0  0  0  0
    7.9373    3.2873   -0.8069 H   0  0  0  0  0
    4.4883    1.2279   -2.3902 H   0  0  0  0  0
    8.3334    4.7195   -2.7915 H   0  0  0  0  0
    6.8180    5.0938   -3.6648 H   0  0  0  0  0
    7.9310    3.8293   -4.2918 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
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 45  1  0  0  0
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 16 18  1  0  0  0
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 18 23  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
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 31 55  1  0  0  0
 32 33  2  0  0  0
 32 36  1  0  0  0
 33 34  1  0  0  0
 33 56  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
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 36 57  1  0  0  0
 37 58  1  0  0  0
 37 59  1  0  0  0
 37 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2204937

>  <PubChem CID>
71450468

>  <Formula>
C27H23FN8O

>  <Molecular Weight>
494.534000

>  <IUPAC Name>
3-[(1S,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-CUNXSJBXSA-N

