
 CHEMBL149189

 64 67  0  0  0  0  0  0  0  0999 V2000
    1.2444   -1.5547   -1.4627 C   0  0  0  0  0
    1.2034   -0.2738   -2.0804 O   0  0  0  0  0
    1.9287    0.7243   -1.4820 C   0  0  0  0  0
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    1.4006    1.9991   -1.7060 C   0  0  0  0  0
    3.7922    4.2139    0.1985 C   0  0  0  0  0
    5.1184    4.6012    0.4089 C   0  0  0  0  0
    5.0891    5.8815    1.0718 C   0  0  0  0  0
    6.0782    6.7627    1.5612 C   0  0  0  0  0
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    4.3532    8.2761    2.3463 C   0  0  0  0  0
    3.3542    7.4268    1.8650 C   0  0  0  0  0
    3.7569    6.2409    1.2383 C   0  0  0  0  0
    3.0052    5.2335    0.6946 N   0  0  0  0  0
    6.3829    3.8540    0.0761 C   0  0  0  0  0
    6.5917    3.5063   -1.4048 C   0  0  0  0  0
    6.8269    4.6814   -2.2517 N   0  0  0  0  0
    7.0990    4.2727   -3.6354 C   0  0  0  0  0
    7.2932    5.4532   -4.6093 C   0  0  0  0  0
    6.0099    6.2516   -4.8952 C   0  0  0  0  0
    5.6163    7.0513   -3.7764 O   0  0  0  0  0
    5.7598    8.4067   -3.8708 C   0  0  0  0  0
    6.6885    9.0725   -4.6724 C   0  0  0  0  0
    6.7529   10.4683   -4.6586 C   0  0  0  0  0
    5.8984   11.1915   -3.8357 C   0  0  0  0  0
    4.9826   10.5421   -3.0163 C   0  0  0  0  0
    4.9231    9.1469   -3.0307 C   0  0  0  0  0
    5.9985   12.5503   -3.8534 O   0  0  0  0  0
    8.3294    6.3107   -4.1144 O   0  0  0  0  0
    3.6631   -0.6602   -0.6296 O   0  0  0  0  0
    4.5524   -0.8906    0.4550 C   0  0  0  0  0
    2.1037   -2.1262   -1.8256 H   0  0  0  0  0
    1.2341   -1.4930   -0.3688 H   0  0  0  0  0
    0.3427   -2.0968   -1.7644 H   0  0  0  0  0
    4.6016    1.6477    0.4182 H   0  0  0  0  0
    1.5812    4.1057   -1.3874 H   0  0  0  0  0
    0.4988    2.1086   -2.3039 H   0  0  0  0  0
    7.1318    6.5251    1.4548 H   0  0  0  0  0
    6.4625    8.6229    2.5791 H   0  0  0  0  0
    4.0751    9.2012    2.8454 H   0  0  0  0  0
    2.3055    7.6792    1.9819 H   0  0  0  0  0
    1.9964    5.2245    0.6928 H   0  0  0  0  0
    6.3991    2.9281    0.6633 H   0  0  0  0  0
    7.2551    4.4215    0.4238 H   0  0  0  0  0
    5.7346    2.9453   -1.7890 H   0  0  0  0  0
    7.4652    2.8440   -1.4646 H   0  0  0  0  0
    7.6199    5.2113   -1.8926 H   0  0  0  0  0
    6.2897    3.6347   -4.0100 H   0  0  0  0  0
    8.0220    3.6787   -3.6407 H   0  0  0  0  0
    7.6493    5.0370   -5.5589 H   0  0  0  0  0
    5.1873    5.5558   -5.0992 H   0  0  0  0  0
    6.1239    6.8464   -5.8085 H   0  0  0  0  0
    7.3934    8.5353   -5.2991 H   0  0  0  0  0
    7.4763   10.9869   -5.2812 H   0  0  0  0  0
    4.3163   11.0938   -2.3616 H   0  0  0  0  0
    4.2199    8.6276   -2.3832 H   0  0  0  0  0
    5.3579   12.9151   -3.2205 H   0  0  0  0  0
    7.9138    6.7907   -3.3703 H   0  0  0  0  0
    4.7552   -1.9652    0.4931 H   0  0  0  0  0
    4.0977   -0.6019    1.4083 H   0  0  0  0  0
    5.5076   -0.3802    0.2979 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
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  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 17  1  0  0  0
 10 11  1  0  0  0
 10 18  1  0  0  0
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 34 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL149189

>  <PubChem CID>
44365598

>  <Formula>
C27H30N2O5

>  <Molecular Weight>
462.546000

>  <IUPAC Name>
4-[(2R)-3-[2-[2-(3,4-dimethoxyphenyl)-1H-indol-3-yl]ethylamino]-2-hydroxypropoxy]phenol

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=C(C=C(C=C1)C2=C(C3=CC=CC=C3N2)CCNCC(COC4=CC=C(C=C4)O)O)OC

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)C2=C(C3=CC=CC=C3N2)CCNC[C@H](COC4=CC=C(C=C4)O)O)OC

>  <InChI Std. ID>
InChI=1S/C27H30N2O5/c1-32-25-12-7-18(15-26(25)33-2)27-23(22-5-3-4-6-24(22)29-27)13-14-28-16-20(31)17-34-21-10-8-19(30)9-11-21/h3-12,15,20,28-31H,13-14,16-17H2,1-2H3/t20-/m1/s1

>  <InChI Key>
BNUWTRKFLMMITA-HXUWFJFHSA-N

