
 CHEMBL3752914

 41 43  0  0  0  0  0  0  0  0999 V2000
    0.9519   -0.0043    0.1688 C   0  0  0  0  0
    2.4282    0.0675   -0.2424 C   0  0  0  0  0
    2.6476   -0.6743   -1.5502 C   0  0  0  0  0
    3.4289   -1.8387   -1.5789 C   0  0  0  0  0
    3.6300   -2.5399   -2.7742 C   0  0  0  0  0
    3.0501   -2.0886   -3.9593 C   0  0  0  0  0
    2.2798   -0.9249   -3.9400 C   0  0  0  0  0
    2.0797   -0.2223   -2.7498 C   0  0  0  0  0
    3.1599   -2.6819   -5.1867 O   0  0  0  0  0
    3.8722   -3.9111   -5.2436 C   0  0  0  0  0
    2.8365    1.4785   -0.3199 N   0  0  0  0  0
    4.2866    1.6209   -0.4067 C   0  0  0  0  0
    4.6281    3.0649   -0.2976 C   0  0  0  0  0
    5.0429    3.8214    0.7804 C   0  0  0  0  0
    5.2472    5.1545    0.3304 C   0  0  0  0  0
    5.6646    6.3451    0.9552 C   0  0  0  0  0
    5.7727    7.5156    0.1954 C   0  0  0  0  0
    5.4710    7.5099   -1.1651 C   0  0  0  0  0
    5.0478    6.3406   -1.8053 C   0  0  0  0  0
    4.9453    5.1792   -1.0307 C   0  0  0  0  0
    4.5550    3.9068   -1.3815 N   0  0  0  0  0
    0.8006    0.4431    1.1576 H   0  0  0  0  0
    0.6118   -1.0450    0.2209 H   0  0  0  0  0
    0.2998    0.5216   -0.5379 H   0  0  0  0  0
    2.9987   -0.4242    0.5573 H   0  0  0  0  0
    3.8898   -2.2134   -0.6673 H   0  0  0  0  0
    4.2443   -3.4333   -2.7428 H   0  0  0  0  0
    1.8282   -0.5621   -4.8597 H   0  0  0  0  0
    1.4800    0.6853   -2.7607 H   0  0  0  0  0
    3.8261   -4.2768   -6.2739 H   0  0  0  0  0
    3.4098   -4.6684   -4.6016 H   0  0  0  0  0
    4.9270   -3.7659   -4.9879 H   0  0  0  0  0
    2.5272    1.9593    0.5242 H   0  0  0  0  0
    4.6659    1.2298   -1.3579 H   0  0  0  0  0
    4.7851    1.0735    0.4026 H   0  0  0  0  0
    5.1907    3.4555    1.7879 H   0  0  0  0  0
    5.9022    6.3564    2.0143 H   0  0  0  0  0
    6.0967    8.4367    0.6736 H   0  0  0  0  0
    5.5641    8.4297   -1.7386 H   0  0  0  0  0
    4.8115    6.3405   -2.8641 H   0  0  0  0  0
    4.2495    3.6297   -2.3043 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2 11  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 28  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 21  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 17 18  2  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 21 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3752914

>  <PubChem CID>
127036859

>  <Formula>
C18H20N2O

>  <Molecular Weight>
280.371000

>  <IUPAC Name>
(1R)-N-(1H-indol-2-ylmethyl)-1-(4-methoxyphenyl)ethanamine

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)OC)NCC2=CC3=CC=CC=C3N2

>  <Isomeric SMILES>
C[C@H](C1=CC=C(C=C1)OC)NCC2=CC3=CC=CC=C3N2

>  <InChI Std. ID>
InChI=1S/C18H20N2O/c1-13(14-7-9-17(21-2)10-8-14)19-12-16-11-15-5-3-4-6-18(15)20-16/h3-11,13,19-20H,12H2,1-2H3/t13-/m1/s1

>  <InChI Key>
DWNRXKXWGKZPEU-CYBMUJFWSA-N

