
 CHEMBL236630

 60 62  0  0  0  0  0  0  0  0999 V2000
    5.9017    2.7910   -2.4175 C   0  0  0  0  0
    5.8070    2.1190   -1.2016 C   0  0  0  0  0
    5.5377    0.7463   -1.1729 C   0  0  0  0  0
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    4.3026   -2.2013   -1.6084 C   0  0  0  0  0
    3.5883   -1.8798   -0.3166 C   0  0  0  0  0
    2.1266   -1.9050   -0.4509 N   0  0  0  0  0
    1.4701   -0.6341   -0.7796 C   0  0  0  0  0
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    0.5433    1.3143   -3.9969 C   0  0  0  0  0
   -0.0331    2.6409   -4.1979 N   0  0  0  0  0
    1.3124   -3.0171   -0.2805 C   0  0  0  0  0
    0.1115   -2.9778   -0.5561 O   0  0  0  0  0
    1.8751   -4.2873    0.3350 C   0  0  0  0  0
    1.2934   -4.4844    1.7354 C   0  0  0  0  0
    1.9353   -5.6785    2.4437 C   0  0  0  0  0
    1.4276   -5.8482    3.8404 C   0  0  0  0  0
    1.9734   -5.2914    4.9812 C   0  0  0  0  0
    1.2211   -5.6847    6.0546 N   0  0  0  0  0
    0.1894   -6.4946    5.6432 C   0  0  0  0  0
   -0.8161   -7.1229    6.3873 C   0  0  0  0  0
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   -1.6776   -8.0349    4.3086 C   0  0  0  0  0
   -0.6656   -7.3991    3.5797 C   0  0  0  0  0
    0.2904   -6.6140    4.2563 C   0  0  0  0  0
    4.2283   -3.8883   -2.0788 Cl  0  0  0  0  0
    6.1239    3.8547   -2.4388 H   0  0  0  0  0
    5.9588    2.6613   -0.2714 H   0  0  0  0  0
    5.5434    0.2517   -0.2075 H   0  0  0  0  0
    5.3124    0.2010   -4.5205 H   0  0  0  0  0
    5.8352    2.6014   -4.5611 H   0  0  0  0  0
    5.4706   -1.8697   -3.3008 H   0  0  0  0  0
    3.8543   -0.8970    0.0719 H   0  0  0  0  0
    3.9130   -2.5710    0.4662 H   0  0  0  0  0
    2.0395    0.1811   -0.3168 H   0  0  0  0  0
    0.4835   -0.6170   -0.2993 H   0  0  0  0  0
    0.6723   -1.1670   -2.7202 H   0  0  0  0  0
    2.2650   -0.4244   -2.7830 H   0  0  0  0  0
    1.2626    1.7613   -2.0125 H   0  0  0  0  0
   -0.3352    1.0139   -2.0453 H   0  0  0  0  0
   -0.0863    0.5723   -4.4988 H   0  0  0  0  0
    1.5300    1.2833   -4.4711 H   0  0  0  0  0
   -0.9273    2.7016   -3.7107 H   0  0  0  0  0
    0.5678    3.3435   -3.7681 H   0  0  0  0  0
    2.9597   -4.2915    0.3968 H   0  0  0  0  0
    1.6004   -5.1245   -0.3158 H   0  0  0  0  0
    0.2074   -4.6308    1.6677 H   0  0  0  0  0
    1.4430   -3.5732    2.3290 H   0  0  0  0  0
    3.0245   -5.5467    2.4753 H   0  0  0  0  0
    1.7520   -6.5948    1.8695 H   0  0  0  0  0
    2.8322   -4.6481    5.1184 H   0  0  0  0  0
    1.3928   -5.4226    7.0152 H   0  0  0  0  0
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   -2.5431   -8.3987    6.2416 H   0  0  0  0  0
   -2.4146   -8.6398    3.7864 H   0  0  0  0  0
   -0.6219   -7.5108    2.5003 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8 30  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 16  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
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 13 44  1  0  0  0
 14 15  1  0  0  0
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 16 18  1  0  0  0
 16 17  2  0  0  0
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 20 21  1  0  0  0
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 22 23  1  0  0  0
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 23 24  1  0  0  0
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 24 25  2  0  0  0
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 25 57  1  0  0  0
 26 27  2  0  0  0
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 28 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL236630

>  <PubChem CID>
44434633

>  <Formula>
C25H30ClN3O

>  <Molecular Weight>
423.985000

>  <IUPAC Name>
N-(4-aminobutyl)-N-[(Z)-2-chloro-3-phenylprop-2-enyl]-4-(1H-indol-3-yl)butanamide

>  <XlogP>
4.600

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1=CC=C(C=C1)C=C(CN(CCCCN)C(=O)CCCC2=CNC3=CC=CC=C32)Cl

>  <Isomeric SMILES>
C1=CC=C(C=C1)/C=C(/CN(CCCCN)C(=O)CCCC2=CNC3=CC=CC=C32)\Cl

>  <InChI Std. ID>
InChI=1S/C25H30ClN3O/c26-22(17-20-9-2-1-3-10-20)19-29(16-7-6-15-27)25(30)14-8-11-21-18-28-24-13-5-4-12-23(21)24/h1-5,9-10,12-13,17-18,28H,6-8,11,14-16,19,27H2/b22-17-

>  <InChI Key>
DFLHMQJGWDDBDL-XLNRJJMWSA-N

