
 CHEMBL302028

 85 88  0  0  0  0  0  0  0  0999 V2000
    7.0097    7.0310   -4.4144 C   0  0  0  0  0
    7.1340    6.5910   -2.9427 C   0  0  0  0  0
    8.4773    5.8438   -2.7616 C   0  0  0  0  0
    7.2638    7.8680   -2.0692 C   0  0  0  0  0
    5.8799    5.7528   -2.5807 C   0  0  0  0  0
    4.7456    6.3958   -2.0517 C   0  0  0  0  0
    3.5908    5.6950   -1.6952 C   0  0  0  0  0
    3.5470    4.3116   -1.8884 C   0  0  0  0  0
    4.6218    3.5984   -2.4514 C   0  0  0  0  0
    5.7750    4.3555   -2.7821 C   0  0  0  0  0
    6.8516    3.7147   -3.3206 O   0  0  0  0  0
    4.5036    2.0605   -2.6108 C   0  0  0  0  0
    3.0341    1.5849   -2.7757 C   0  0  0  0  0
    5.2535    1.4796   -3.8330 C   0  0  0  0  0
    5.0646    1.4179   -1.3265 C   0  0  0  0  0
    2.3974    6.4267   -1.1309 C   0  0  0  0  0
    2.1408    6.1025    0.3445 C   0  0  0  0  0
    0.8773    6.7766    0.8852 C   0  0  0  0  0
    1.0336    8.1953    0.9521 O   0  0  0  0  0
    0.5851    8.9408   -0.0999 C   0  0  0  0  0
    1.3491   10.0691   -0.3909 C   0  0  0  0  0
    1.0054   10.9110   -1.4542 C   0  0  0  0  0
   -0.1463   10.6820   -2.2125 C   0  0  0  0  0
   -0.8988    9.5363   -1.9145 C   0  0  0  0  0
   -0.5477    8.6785   -0.8616 C   0  0  0  0  0
   -0.5381   11.4708   -3.3050 N   0  0  0  0  0
    0.1266   12.7594   -3.5205 C   0  0  0  0  0
   -0.5833   13.5897   -4.6020 C   0  0  0  0  0
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   -1.1396   13.7982   -6.9514 O   0  0  0  0  0
   -0.2264   14.5368   -7.6658 C   0  0  0  0  0
    1.1586   14.4832   -7.4758 C   0  0  0  0  0
    2.0133   15.2596   -8.2598 C   0  0  0  0  0
    1.4940   16.1041   -9.2363 C   0  0  0  0  0
    0.1101   16.1869   -9.4354 C   0  0  0  0  0
   -0.7662   15.4041   -8.6536 C   0  0  0  0  0
   -2.1486   15.5341   -8.8969 C   0  0  0  0  0
   -2.5932   16.4075   -9.8797 C   0  0  0  0  0
   -1.7745   17.1603  -10.6377 N   0  0  0  0  0
   -0.4489   17.0296  -10.3992 C   0  0  0  0  0
   -1.9065   13.9277   -4.1505 O   0  0  0  0  0
    6.1114    7.6393   -4.5764 H   0  0  0  0  0
    6.9460    6.1684   -5.0883 H   0  0  0  0  0
    7.8741    7.6303   -4.7231 H   0  0  0  0  0
    8.6601    5.1094   -3.5518 H   0  0  0  0  0
    8.5233    5.3346   -1.7913 H   0  0  0  0  0
    9.3294    6.5333   -2.8117 H   0  0  0  0  0
    6.4714    8.5972   -2.2710 H   0  0  0  0  0
    8.2072    8.3930   -2.2657 H   0  0  0  0  0
    7.2400    7.6210   -1.0012 H   0  0  0  0  0
    4.7382    7.4739   -1.9104 H   0  0  0  0  0
    2.6367    3.8010   -1.5892 H   0  0  0  0  0
    7.1678    3.1110   -2.6292 H   0  0  0  0  0
    2.4371    1.7444   -1.8717 H   0  0  0  0  0
    2.9840    0.5078   -2.9767 H   0  0  0  0  0
    2.5421    2.1000   -3.6091 H   0  0  0  0  0
    6.3379    1.4628   -3.6973 H   0  0  0  0  0
    5.0238    2.0411   -4.7454 H   0  0  0  0  0
    4.9742    0.4342   -4.0089 H   0  0  0  0  0
    6.1191    1.6778   -1.1710 H   0  0  0  0  0
    4.9963    0.3237   -1.3665 H   0  0  0  0  0
    4.5147    1.7513   -0.4392 H   0  0  0  0  0
    1.5157    6.1774   -1.7353 H   0  0  0  0  0
    2.5594    7.5026   -1.2527 H   0  0  0  0  0
    3.0073    6.4188    0.9371 H   0  0  0  0  0
    2.0352    5.0197    0.4792 H   0  0  0  0  0
    0.7311    6.4418    1.9185 H   0  0  0  0  0
   -0.0094    6.4492    0.3359 H   0  0  0  0  0
    2.2351   10.2864    0.2005 H   0  0  0  0  0
    1.6540   11.7578   -1.6537 H   0  0  0  0  0
   -1.7779    9.3002   -2.5086 H   0  0  0  0  0
   -1.1928    7.8313   -0.6574 H   0  0  0  0  0
   -1.5545   11.5818   -3.3094 H   0  0  0  0  0
    1.1681   12.5934   -3.8215 H   0  0  0  0  0
    0.1119   13.3373   -2.5880 H   0  0  0  0  0
   -0.0474   14.5390   -4.7133 H   0  0  0  0  0
   -1.4524   12.0970   -5.9005 H   0  0  0  0  0
    0.2454   12.3648   -6.2503 H   0  0  0  0  0
    1.6183   13.8479   -6.7272 H   0  0  0  0  0
    3.0886   15.2033   -8.1091 H   0  0  0  0  0
    2.1757   16.6990   -9.8394 H   0  0  0  0  0
   -2.8750   14.9594   -8.3298 H   0  0  0  0  0
   -3.6534   16.5244  -10.0818 H   0  0  0  0  0
    0.1778   17.6506  -11.0347 H   0  0  0  0  0
   -2.3209   14.4204   -4.8833 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  3 47  1  0  0  0
  4 48  1  0  0  0
  4 49  1  0  0  0
  4 50  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 51  1  0  0  0
  7  8  2  0  0  0
  7 16  1  0  0  0
  8  9  1  0  0  0
  8 52  1  0  0  0
  9 10  2  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 11 53  1  0  0  0
 12 15  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 13 54  1  0  0  0
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 16 17  1  0  0  0
 16 63  1  0  0  0
 16 64  1  0  0  0
 17 18  1  0  0  0
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 18 19  1  0  0  0
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 18 68  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
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 37 38  2  0  0  0
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 41 85  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL302028

>  <PubChem CID>
44307041

>  <Formula>
C35H44N2O4

>  <Molecular Weight>
556.747000

>  <IUPAC Name>
2,6-ditert-butyl-4-[3-[4-[(2-hydroxy-3-isoquinolin-5-yloxypropyl)amino]phenoxy]propyl]phenol

>  <XlogP>
8.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCCOC2=CC=C(C=C2)NCC(COC3=CC=CC4=C3C=CN=C4)O

>  <Isomeric SMILES>
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCCOC2=CC=C(C=C2)NCC(COC3=CC=CC4=C3C=CN=C4)O

>  <InChI Std. ID>
InChI=1S/C35H44N2O4/c1-34(2,3)30-19-24(20-31(33(30)39)35(4,5)6)9-8-18-40-28-14-12-26(13-15-28)37-22-27(38)23-41-32-11-7-10-25-21-36-17-16-29(25)32/h7,10-17,19-21,27,37-39H,8-9,18,22-23H2,1-6H3

>  <InChI Key>
AIZLRGITAPYWOD-UHFFFAOYSA-N

