
 CHEMBL109839

 58 59  0  0  0  0  0  0  0  0999 V2000
    0.5166    0.5081   -0.2077 C   0  0  0  0  0
    2.0325    0.4463   -0.1145 C   0  0  0  0  0
    2.6539    1.8428   -0.1322 C   0  0  0  0  0
    4.1791    1.7695   -0.0492 C   0  0  0  0  0
    4.8093    3.1634   -0.0381 C   0  0  0  0  0
    6.3349    3.0749    0.0148 C   0  0  0  0  0
    6.9793    4.4610    0.0703 C   0  0  0  0  0
    8.5046    4.3565    0.0426 C   0  0  0  0  0
    9.1673    5.7295    0.1626 C   0  0  0  0  0
   10.6777    5.6273   -0.0417 C   0  0  0  0  0
   11.3738    6.9694    0.1782 C   0  0  0  0  0
   12.7511    6.8919   -0.1961 O   0  0  0  0  0
   13.0518    6.9469   -1.5323 C   0  0  0  0  0
   14.2475    6.3072   -1.8894 C   0  0  0  0  0
   14.6698    6.2974   -3.2354 C   0  0  0  0  0
   13.8820    6.9510   -4.1805 C   0  0  0  0  0
   12.6945    7.6109   -3.8477 C   0  0  0  0  0
   12.2951    7.5983   -2.5044 C   0  0  0  0  0
   14.5040    6.8081   -5.3976 N   0  0  0  0  0
   15.6525    6.0777   -5.2581 C   0  0  0  0  0
   15.7922    5.7368   -3.9272 C   0  0  0  0  0
   16.9036    4.9294   -3.3299 C   0  0  0  0  0
   16.5893    3.4288   -3.3343 C   0  0  0  0  0
   17.6906    2.6443   -2.7726 N   0  0  0  0  0
    0.0944   -0.5017   -0.1867 H   0  0  0  0  0
    0.2002    0.9891   -1.1388 H   0  0  0  0  0
    0.0941    1.0705    0.6312 H   0  0  0  0  0
    2.4203   -0.1452   -0.9521 H   0  0  0  0  0
    2.3147   -0.0744    0.8080 H   0  0  0  0  0
    2.2665    2.4284    0.7104 H   0  0  0  0  0
    2.3610    2.3650   -1.0511 H   0  0  0  0  0
    4.5647    1.1982   -0.9025 H   0  0  0  0  0
    4.4719    1.2292    0.8595 H   0  0  0  0  0
    4.4408    3.7268    0.8275 H   0  0  0  0  0
    4.5047    3.7133   -0.9367 H   0  0  0  0  0
    6.6990    2.5346   -0.8675 H   0  0  0  0  0
    6.6403    2.4968    0.8955 H   0  0  0  0  0
    6.6574    4.9806    0.9814 H   0  0  0  0  0
    6.6389    5.0613   -0.7827 H   0  0  0  0  0
    8.8163    3.8756   -0.8922 H   0  0  0  0  0
    8.8476    3.7166    0.8641 H   0  0  0  0  0
    8.9488    6.1582    1.1484 H   0  0  0  0  0
    8.7479    6.4115   -0.5879 H   0  0  0  0  0
   10.8837    5.2505   -1.0504 H   0  0  0  0  0
   11.1075    4.8883    0.6458 H   0  0  0  0  0
   11.3580    7.1992    1.2503 H   0  0  0  0  0
   10.8546    7.8024   -0.3047 H   0  0  0  0  0
   14.8404    5.8106   -1.1268 H   0  0  0  0  0
   12.1009    8.1238   -4.5966 H   0  0  0  0  0
   11.3858    8.1330   -2.2547 H   0  0  0  0  0
   14.1569    7.1898   -6.2668 H   0  0  0  0  0
   16.2742    5.8616   -6.1173 H   0  0  0  0  0
   17.0946    5.2682   -2.3039 H   0  0  0  0  0
   17.8260    5.1174   -3.8948 H   0  0  0  0  0
   16.3944    3.0859   -4.3573 H   0  0  0  0  0
   15.6825    3.2326   -2.7504 H   0  0  0  0  0
   18.5238    2.7691   -3.3459 H   0  0  0  0  0
   17.4536    1.6543   -2.8262 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
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 24 57  1  0  0  0
 24 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL109839

>  <PubChem CID>
10640199

>  <Formula>
C21H34N2O

>  <Molecular Weight>
330.516000

>  <IUPAC Name>
2-(5-undecoxy-1H-indol-3-yl)ethanamine

>  <XlogP>
5.600

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCCCCCCCCCOC1=CC2=C(C=C1)NC=C2CCN

>  <Isomeric SMILES>
CCCCCCCCCCCOC1=CC2=C(C=C1)NC=C2CCN

>  <InChI Std. ID>
InChI=1S/C21H34N2O/c1-2-3-4-5-6-7-8-9-10-15-24-19-11-12-21-20(16-19)18(13-14-22)17-23-21/h11-12,16-17,23H,2-10,13-15,22H2,1H3

>  <InChI Key>
ABZFRCOSCWYNAE-UHFFFAOYSA-N

