
 CHEMBL1084008

 60 64  0  0  0  0  0  0  0  0999 V2000
    6.7470    4.9312   -7.7708 C   0  0  0  0  0
    5.8785    5.0907   -9.0378 C   0  0  0  0  0
    5.3378    3.7033   -9.4922 C   0  0  0  0  0
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    3.3627    5.5733   -8.3962 C   0  0  0  0  0
    4.7508    6.1402   -8.7887 C   0  0  0  0  0
    3.4025    4.7224   -7.1125 C   0  0  0  0  0
    3.7953    3.3934   -7.5698 N   0  0  0  0  0
    4.1245    2.4151   -6.6457 C   0  0  0  0  0
    4.1211    2.6245   -5.4333 O   0  0  0  0  0
    4.5258    1.0655   -7.1117 C   0  0  0  0  0
    3.7682    0.3574   -8.0458 C   0  0  0  0  0
    4.2050   -0.8863   -8.5241 C   0  0  0  0  0
    5.3575   -1.4860   -7.9721 C   0  0  0  0  0
    6.0653   -0.7951   -6.9736 C   0  0  0  0  0
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    5.8624   -2.7879   -8.4120 C   0  0  0  0  0
    6.0137   -3.1245   -9.7437 C   0  0  0  0  0
    6.5283   -4.3897   -9.8161 N   0  0  0  0  0
    6.7654   -4.8808   -8.5547 C   0  0  0  0  0
    7.3100   -6.1090   -8.1584 C   0  0  0  0  0
    7.4423   -6.3490   -6.7885 C   0  0  0  0  0
    7.0346   -5.4011   -5.8538 C   0  0  0  0  0
    6.4833   -4.1817   -6.2678 C   0  0  0  0  0
    6.3521   -3.9024   -7.6465 C   0  0  0  0  0
    3.5063   -1.5690   -9.4903 O   0  0  0  0  0
    2.8840   -0.7561  -10.4827 C   0  0  0  0  0
    2.3340    6.6973   -8.2992 C   0  0  0  0  0
    6.8178    5.6315  -10.1409 C   0  0  0  0  0
    6.1903    4.5260   -6.9247 H   0  0  0  0  0
    7.1657    5.8948   -7.4576 H   0  0  0  0  0
    7.5908    4.2559   -7.9552 H   0  0  0  0  0
    6.0185    2.9078   -9.1637 H   0  0  0  0  0
    5.3351    3.6565  -10.5898 H   0  0  0  0  0
    3.5803    2.4479   -9.4695 H   0  0  0  0  0
    3.1149    4.8502  -10.4731 H   0  0  0  0  0
    1.9257    4.2163   -9.3165 H   0  0  0  0  0
    4.6104    6.7245   -9.7098 H   0  0  0  0  0
    5.0767    6.8671   -8.0330 H   0  0  0  0  0
    2.4130    4.6241   -6.6502 H   0  0  0  0  0
    4.0937    5.1065   -6.3562 H   0  0  0  0  0
    2.8245    0.7744   -8.3804 H   0  0  0  0  0
    6.9588   -1.2306   -6.5303 H   0  0  0  0  0
    6.2193    0.9930   -5.7766 H   0  0  0  0  0
    5.7877   -2.5752  -10.6472 H   0  0  0  0  0
    6.7214   -4.8917  -10.6706 H   0  0  0  0  0
    7.6225   -6.8526   -8.8842 H   0  0  0  0  0
    7.8659   -7.2913   -6.4483 H   0  0  0  0  0
    7.1411   -5.6085   -4.7917 H   0  0  0  0  0
    6.1589   -3.4578   -5.5259 H   0  0  0  0  0
    2.7283   -1.3714  -11.3738 H   0  0  0  0  0
    3.5101    0.0951  -10.7759 H   0  0  0  0  0
    1.9047   -0.4148  -10.1336 H   0  0  0  0  0
    2.6173    7.4211   -7.5275 H   0  0  0  0  0
    1.3414    6.3096   -8.0447 H   0  0  0  0  0
    2.2441    7.2335   -9.2502 H   0  0  0  0  0
    6.2800    5.7679  -11.0865 H   0  0  0  0  0
    7.6472    4.9405  -10.3300 H   0  0  0  0  0
    7.2442    6.6010   -9.8597 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 29  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
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 15 16  1  0  0  0
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 27 28  1  0  0  0
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 30 58  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1084008

>  <PubChem CID>
46890709

>  <Formula>
C26H30N2O2

>  <Molecular Weight>
402.538000

>  <IUPAC Name>
[4-(1H-indol-3-yl)-3-methoxyphenyl]-[(1R,5S)-3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl]methanone

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1(CC2CC(C1)(CN2C(=O)C3=CC(=C(C=C3)C4=CNC5=CC=CC=C54)OC)C)C

>  <Isomeric SMILES>
C[C@@]12C[C@@H](CC(C1)(C)C)N(C2)C(=O)C3=CC(=C(C=C3)C4=CNC5=CC=CC=C54)OC

>  <InChI Std. ID>
InChI=1S/C26H30N2O2/c1-25(2)12-18-13-26(3,15-25)16-28(18)24(29)17-9-10-20(23(11-17)30-4)21-14-27-22-8-6-5-7-19(21)22/h5-11,14,18,27H,12-13,15-16H2,1-4H3/t18-,26-/m1/s1

>  <InChI Key>
BRYITMVYUBPGDS-WXTAPIANSA-N

