
 CHEMBL150228

 65 68  0  0  0  0  0  0  0  0999 V2000
    2.8396    5.3908   -2.2217 C   0  0  0  0  0
    2.1728    4.5021   -1.3356 O   0  0  0  0  0
    2.9425    3.5798   -0.6811 C   0  0  0  0  0
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   10.0566    1.5892    0.0187 C   0  0  0  0  0
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    8.5663    3.4738    0.0978 C   0  0  0  0  0
    7.2149    3.7010    0.1280 N   0  0  0  0  0
    7.1966    0.0062    0.0824 C   0  0  0  0  0
    7.4142   -0.5805    1.4881 C   0  0  0  0  0
    7.2638   -2.0426    1.5107 N   0  0  0  0  0
    7.5012   -2.5467    2.8664 C   0  0  0  0  0
    7.5074   -4.0768    2.8850 C   0  0  0  0  0
    7.7726   -4.5928    4.3020 C   0  0  0  0  0
    7.8318   -6.1203    4.3494 C   0  0  0  0  0
    8.1107   -6.6128    5.7487 C   0  0  0  0  0
    7.0551   -6.8589    6.6376 C   0  0  0  0  0
    7.3144   -7.2849    7.9412 C   0  0  0  0  0
    8.6271   -7.4614    8.3602 C   0  0  0  0  0
    9.6894   -7.2181    7.4959 C   0  0  0  0  0
    9.4296   -6.7916    6.1912 C   0  0  0  0  0
    8.8347   -7.8758    9.6428 O   0  0  0  0  0
    2.0479    0.7741    1.4339 O   0  0  0  0  0
    2.6533   -0.1223    2.3572 C   0  0  0  0  0
    2.0817    6.0282   -2.6878 H   0  0  0  0  0
    3.3507    4.8407   -3.0185 H   0  0  0  0  0
    3.5337    6.0430   -1.6818 H   0  0  0  0  0
    1.1370    2.6643    0.0419 H   0  0  0  0  0
    4.7959    0.8530    1.3645 H   0  0  0  0  0
    4.9128    4.2461   -1.2512 H   0  0  0  0  0
   10.2354    0.5190   -0.0178 H   0  0  0  0  0
   12.1535    2.0849   -0.0026 H   0  0  0  0  0
   11.7817    4.5255    0.0820 H   0  0  0  0  0
    9.4726    5.4501    0.1486 H   0  0  0  0  0
    6.8008    4.6183    0.1877 H   0  0  0  0  0
    7.8894   -0.4670   -0.6261 H   0  0  0  0  0
    6.1900   -0.2297   -0.2796 H   0  0  0  0  0
    6.6996   -0.1285    2.1859 H   0  0  0  0  0
    8.4185   -0.3136    1.8408 H   0  0  0  0  0
    7.9407   -2.4579    0.8701 H   0  0  0  0  0
    6.7166   -2.1776    3.5377 H   0  0  0  0  0
    8.4659   -2.1838    3.2420 H   0  0  0  0  0
    8.2832   -4.4544    2.2073 H   0  0  0  0  0
    6.5448   -4.4610    2.5256 H   0  0  0  0  0
    6.9857   -4.2296    4.9754 H   0  0  0  0  0
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    8.6103   -6.4915    3.6709 H   0  0  0  0  0
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    6.4947   -7.4753    8.6279 H   0  0  0  0  0
   10.7177   -7.3503    7.8163 H   0  0  0  0  0
   10.2631   -6.5957    5.5206 H   0  0  0  0  0
    9.7911   -7.9561    9.7895 H   0  0  0  0  0
    1.8559   -0.7085    2.8237 H   0  0  0  0  0
    3.1722    0.4257    3.1503 H   0  0  0  0  0
    3.3265   -0.8218    1.8516 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 39  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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 27 28  2  0  0  0
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 33 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL150228

>  <PubChem CID>
44365281

>  <Formula>
C28H32N2O3

>  <Molecular Weight>
444.575000

>  <IUPAC Name>
4-[4-[2-[2-(3,5-dimethoxyphenyl)-1H-indol-3-yl]ethylamino]butyl]phenol

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC(=CC(=C1)C2=C(C3=CC=CC=C3N2)CCNCCCCC4=CC=C(C=C4)O)OC

>  <Isomeric SMILES>
COC1=CC(=CC(=C1)C2=C(C3=CC=CC=C3N2)CCNCCCCC4=CC=C(C=C4)O)OC

>  <InChI Std. ID>
InChI=1S/C28H32N2O3/c1-32-23-17-21(18-24(19-23)33-2)28-26(25-8-3-4-9-27(25)30-28)14-16-29-15-6-5-7-20-10-12-22(31)13-11-20/h3-4,8-13,17-19,29-31H,5-7,14-16H2,1-2H3

>  <InChI Key>
AFNNWBJCAKKHEC-UHFFFAOYSA-N

