
 CHEMBL252255

 79 85  0  0  0  0  0  0  0  0999 V2000
   10.0163    5.2018    6.0435 C   0  0  0  0  0
   10.1097    4.4492    4.8415 O   0  0  0  0  0
    9.0842    4.5934    3.9507 C   0  0  0  0  0
    9.0202    3.6062    2.9698 C   0  0  0  0  0
    8.0267    3.6398    1.9899 C   0  0  0  0  0
    7.0882    4.6819    1.9580 C   0  0  0  0  0
    7.1568    5.6697    2.9503 C   0  0  0  0  0
    8.1493    5.6274    3.9371 C   0  0  0  0  0
    5.9921    4.7323    0.9155 C   0  0  0  0  0
    6.5006    4.4721   -0.4182 N   0  0  0  0  0
    7.2725    5.3295   -1.1696 C   0  0  0  0  0
    7.6989    4.6819   -2.2345 N   0  0  0  0  0
    7.1060    3.4468   -2.2478 N   0  0  0  0  0
    6.3077    3.3533   -1.2017 C   0  0  0  0  0
    5.2861    2.2698   -1.0058 C   0  0  0  0  0
    5.6038    1.3108    0.1560 C   0  0  0  0  0
    4.6150    0.1820    0.2502 C   0  0  0  0  0
    3.4474    0.1763    0.9895 C   0  0  0  0  0
    2.8021   -1.0107    0.7677 N   0  0  0  0  0
    3.5350   -1.7968   -0.0894 C   0  0  0  0  0
    3.2657   -3.0779   -0.5856 C   0  0  0  0  0
    4.2012   -3.6435   -1.4555 C   0  0  0  0  0
    5.3547   -2.9535   -1.8159 C   0  0  0  0  0
    5.6050   -1.6702   -1.3148 C   0  0  0  0  0
    4.6801   -1.0769   -0.4308 C   0  0  0  0  0
    3.9835    2.9102   -0.8645 N   0  0  0  0  0
    3.0497    3.0772   -1.8506 C   0  0  0  0  0
    1.9930    3.6283   -1.5671 O   0  0  0  0  0
    3.4496    2.5449   -3.0588 O   0  0  0  0  0
    2.4890    2.2018   -4.0412 C   0  0  0  0  0
    2.9190    1.2726   -4.9802 C   0  0  0  0  0
    1.9938    0.7973   -5.9005 C   0  0  0  0  0
    0.6864    1.2712   -5.8554 C   0  0  0  0  0
    0.3634    2.2165   -4.8947 C   0  0  0  0  0
    1.2381    2.6914   -3.9860 N   0  0  0  0  0
    7.4903    6.7741   -0.8711 C   0  0  0  0  0
    8.9608    7.1880   -0.9255 C   0  0  0  0  0
    9.1087    8.6468   -0.6071 C   0  0  0  0  0
    9.0294    9.6899   -1.5094 C   0  0  0  0  0
    9.1574   10.8661   -0.8217 N   0  0  0  0  0
    9.3115   10.6175    0.5218 C   0  0  0  0  0
    9.4560   11.5075    1.5931 C   0  0  0  0  0
    9.6028   10.9635    2.8725 C   0  0  0  0  0
    9.6101    9.5848    3.0685 C   0  0  0  0  0
    9.4636    8.7103    1.9856 C   0  0  0  0  0
    9.3044    9.2319    0.6854 C   0  0  0  0  0
    9.0839    4.9796    6.5741 H   0  0  0  0  0
   10.1152    6.2744    5.8490 H   0  0  0  0  0
   10.8479    4.9035    6.6887 H   0  0  0  0  0
    9.7495    2.7988    2.9694 H   0  0  0  0  0
    8.0175    2.8457    1.2469 H   0  0  0  0  0
    6.4472    6.4955    2.9594 H   0  0  0  0  0
    8.1778    6.4294    4.6677 H   0  0  0  0  0
    5.4951    5.7092    0.8900 H   0  0  0  0  0
    5.2300    4.0003    1.1797 H   0  0  0  0  0
    5.2775    1.6709   -1.9250 H   0  0  0  0  0
    5.6080    1.8388    1.1159 H   0  0  0  0  0
    6.6138    0.8996    0.0326 H   0  0  0  0  0
    3.0065    0.9208    1.6385 H   0  0  0  0  0
    1.9119   -1.2753    1.1669 H   0  0  0  0  0
    2.3658   -3.6172   -0.3090 H   0  0  0  0  0
    4.0230   -4.6400   -1.8567 H   0  0  0  0  0
    6.0698   -3.4134   -2.4931 H   0  0  0  0  0
    6.5090   -1.1437   -1.6067 H   0  0  0  0  0
    3.6378    3.1835    0.0395 H   0  0  0  0  0
    3.9413    0.9107   -4.9712 H   0  0  0  0  0
    2.2850    0.0513   -6.6346 H   0  0  0  0  0
   -0.0636    0.9114   -6.5491 H   0  0  0  0  0
   -0.6420    2.6213   -4.8199 H   0  0  0  0  0
    7.0779    7.0461    0.1058 H   0  0  0  0  0
    6.9175    7.3558   -1.6062 H   0  0  0  0  0
    9.3756    6.9875   -1.9216 H   0  0  0  0  0
    9.5489    6.5896   -0.2187 H   0  0  0  0  0
    8.8807    9.6923   -2.5815 H   0  0  0  0  0
    9.1320   11.7880   -1.2347 H   0  0  0  0  0
    9.4569   12.5820    1.4424 H   0  0  0  0  0
    9.7198   11.6287    3.7250 H   0  0  0  0  0
    9.7373    9.1818    4.0698 H   0  0  0  0  0
    9.4829    7.6369    2.1457 H   0  0  0  0  0
  1  2  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
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  4 50  1  0  0  0
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  5 51  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 52  1  0  0  0
  8 53  1  0  0  0
  9 10  1  0  0  0
  9 54  1  0  0  0
  9 55  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
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 15 26  1  0  0  0
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 20 21  2  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
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 23 24  1  0  0  0
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 45 79  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL252255

>  <PubChem CID>
44446187

>  <Formula>
C36H33N7O3

>  <Molecular Weight>
611.706000

>  <IUPAC Name>
pyridin-2-yl N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]carbamate

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=C(C=C1)CN2C(=NN=C2C(CC3=CNC4=CC=CC=C43)NC(=O)OC5=CC=CC=N5)CCC6=CNC7=CC=CC=C76

>  <Isomeric SMILES>
COC1=CC=C(C=C1)CN2C(=NN=C2[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)OC5=CC=CC=N5)CCC6=CNC7=CC=CC=C76

>  <InChI Std. ID>
InChI=1S/C36H33N7O3/c1-45-27-16-13-24(14-17-27)23-43-33(18-15-25-21-38-30-10-4-2-8-28(25)30)41-42-35(43)32(40-36(44)46-34-12-6-7-19-37-34)20-26-22-39-31-11-5-3-9-29(26)31/h2-14,16-17,19,21-22,32,38-39H,15,18,20,23H2,1H3,(H,40,44)/t32-/m1/s1

>  <InChI Key>
AMJHEXHBMBEBSJ-JGCGQSQUSA-N

