
 CHEMBL236475

 52 54  0  0  0  0  0  0  0  0999 V2000
    0.8213    3.3433   -0.5430 C   0  0  0  0  0
    2.2651    3.2232   -0.3976 N   0  0  0  0  0
    2.6748    1.8193   -0.4338 C   0  0  0  0  0
    4.1686    1.6873   -0.2567 C   0  0  0  0  0
    4.7832    1.5280    0.9955 C   0  0  0  0  0
    6.1784    1.4957    1.1156 C   0  0  0  0  0
    6.9821    1.5756   -0.0228 C   0  0  0  0  0
    6.3891    1.7114   -1.2761 C   0  0  0  0  0
    4.9955    1.7789   -1.3888 C   0  0  0  0  0
    7.1844    1.8364   -2.4570 C   0  0  0  0  0
    7.7378    2.0305   -3.4927 C   0  0  0  0  0
    8.4093    2.2659   -4.7492 C   0  0  0  0  0
    8.2402    3.7133   -5.2367 C   0  0  0  0  0
    8.9306    3.9846   -6.5146 N   0  0  0  0  0
    8.3450    3.2655   -7.6694 C   0  0  0  0  0
    6.9738    3.8041   -8.1087 C   0  0  0  0  0
    7.0444    5.2003   -8.4227 O   0  0  0  0  0
    7.5376    5.9507   -7.3056 C   0  0  0  0  0
    8.9090    5.4323   -6.8348 C   0  0  0  0  0
    4.0543    1.4703    2.1606 O   0  0  0  0  0
    3.4112    0.2843    2.4488 C   0  0  0  0  0
    2.3377    0.3859    3.3387 C   0  0  0  0  0
    1.5893   -0.7455    3.6693 C   0  0  0  0  0
    1.9252   -1.9806    3.1171 C   0  0  0  0  0
    3.0087   -2.0945    2.2478 C   0  0  0  0  0
    3.7575   -0.9625    1.9166 C   0  0  0  0  0
    0.9954   -3.3737    3.5094 Cl  0  0  0  0  0
    0.5370    4.3992   -0.5069 H   0  0  0  0  0
    0.2906    2.8246    0.2621 H   0  0  0  0  0
    0.4868    2.9450   -1.5064 H   0  0  0  0  0
    2.5474    3.6163    0.5003 H   0  0  0  0  0
    2.3967    1.3737   -1.3980 H   0  0  0  0  0
    2.1409    1.2407    0.3254 H   0  0  0  0  0
    6.6366    1.4057    2.0972 H   0  0  0  0  0
    8.0641    1.5480    0.0762 H   0  0  0  0  0
    4.5432    1.9265   -2.3687 H   0  0  0  0  0
    8.0041    1.5637   -5.4847 H   0  0  0  0  0
    9.4771    2.0365   -4.6502 H   0  0  0  0  0
    8.6703    4.3681   -4.4659 H   0  0  0  0  0
    7.1741    3.9642   -5.2886 H   0  0  0  0  0
    8.2881    2.1886   -7.4876 H   0  0  0  0  0
    9.0433    3.3812   -8.5093 H   0  0  0  0  0
    6.6463    3.2802   -9.0126 H   0  0  0  0  0
    6.2069    3.6426   -7.3426 H   0  0  0  0  0
    7.6318    6.9922   -7.6291 H   0  0  0  0  0
    6.7962    5.9238   -6.4995 H   0  0  0  0  0
    9.6359    5.5980   -7.6410 H   0  0  0  0  0
    9.2644    6.0222   -5.9818 H   0  0  0  0  0
    2.0728    1.3520    3.7621 H   0  0  0  0  0
    0.7469   -0.6563    4.3500 H   0  0  0  0  0
    3.2749   -3.0584    1.8218 H   0  0  0  0  0
    4.5997   -1.0741    1.2393 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 20  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 36  1  0  0  0
 10 11  3  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
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 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
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 16 44  1  0  0  0
 17 18  1  0  0  0
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 18 45  1  0  0  0
 18 46  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 23 24  2  0  0  0
 23 50  1  0  0  0
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 26 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL236475

>  <PubChem CID>
24964160

>  <Formula>
C22H25ClN2O2

>  <Molecular Weight>
384.904000

>  <IUPAC Name>
1-[2-(4-chlorophenoxy)-5-(4-morpholin-4-ylbut-1-ynyl)phenyl]-N-methylmethanamine

>  <XlogP>
3.800

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CNCC1=C(C=CC(=C1)C#CCCN2CCOCC2)OC3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
CNCC1=C(C=CC(=C1)C#CCCN2CCOCC2)OC3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C22H25ClN2O2/c1-24-17-19-16-18(4-2-3-11-25-12-14-26-15-13-25)5-10-22(19)27-21-8-6-20(23)7-9-21/h5-10,16,24H,3,11-15,17H2,1H3

>  <InChI Key>
AGFIIERRTNLUMS-UHFFFAOYSA-N

