
 CHEMBL3752546

 38 40  0  0  0  0  0  0  0  0999 V2000
    1.8332   -0.4249    0.4346 C   0  0  0  0  0
    3.3520   -0.2841    0.2746 C   0  0  0  0  0
    3.7526   -0.6928   -1.1345 C   0  0  0  0  0
    4.0528   -2.0429   -1.3884 C   0  0  0  0  0
    4.3959   -2.4725   -2.6731 C   0  0  0  0  0
    4.4398   -1.5614   -3.7264 C   0  0  0  0  0
    4.1387   -0.2208   -3.4977 C   0  0  0  0  0
    3.7984    0.2029   -2.2159 C   0  0  0  0  0
    3.5311    1.5368   -2.0601 O   0  0  0  0  0
    3.7225    1.1076    0.5937 N   0  0  0  0  0
    5.1610    1.2469    0.8400 C   0  0  0  0  0
    5.4235    2.6849    1.1063 C   0  0  0  0  0
    5.5262    3.3830    2.2927 C   0  0  0  0  0
    5.7193    4.7561    1.9791 C   0  0  0  0  0
    5.8585    5.9249    2.7516 C   0  0  0  0  0
    6.0258    7.1558    2.1068 C   0  0  0  0  0
    6.0602    7.2297    0.7158 C   0  0  0  0  0
    5.9251    6.0820   -0.0720 C   0  0  0  0  0
    5.7524    4.8601    0.5895 C   0  0  0  0  0
    5.5773    3.5921    0.0834 N   0  0  0  0  0
    1.5244   -0.1937    1.4608 H   0  0  0  0  0
    1.5056   -1.4477    0.2159 H   0  0  0  0  0
    1.2888    0.2469   -0.2400 H   0  0  0  0  0
    3.8283   -0.9550    1.0017 H   0  0  0  0  0
    4.0147   -2.7747   -0.5840 H   0  0  0  0  0
    4.6247   -3.5201   -2.8525 H   0  0  0  0  0
    4.7058   -1.8947   -4.7258 H   0  0  0  0  0
    4.1701    0.4948   -4.3141 H   0  0  0  0  0
    3.4126    1.6789   -1.0933 H   0  0  0  0  0
    3.2469    1.3888    1.4540 H   0  0  0  0  0
    5.7532    0.9223   -0.0233 H   0  0  0  0  0
    5.4682    0.6438    1.7028 H   0  0  0  0  0
    5.4454    2.9581    3.2842 H   0  0  0  0  0
    5.8288    5.8746    3.8357 H   0  0  0  0  0
    6.1273    8.0613    2.6993 H   0  0  0  0  0
    6.1904    8.1958    0.2335 H   0  0  0  0  0
    5.9479    6.1435   -1.1548 H   0  0  0  0  0
    5.5268    3.3667   -0.9018 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  7  8  2  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 20  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 16 17  2  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 18 19  2  0  0  0
 18 37  1  0  0  0
 19 20  1  0  0  0
 20 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3752546

>  <PubChem CID>
127026331

>  <Formula>
C17H18N2O

>  <Molecular Weight>
266.344000

>  <IUPAC Name>
2-[1-(1H-indol-2-ylmethylamino)ethyl]phenol

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(C1=CC=CC=C1O)NCC2=CC3=CC=CC=C3N2

>  <Isomeric SMILES>
CC(C1=CC=CC=C1O)NCC2=CC3=CC=CC=C3N2

>  <InChI Std. ID>
InChI=1S/C17H18N2O/c1-12(15-7-3-5-9-17(15)20)18-11-14-10-13-6-2-4-8-16(13)19-14/h2-10,12,18-20H,11H2,1H3

>  <InChI Key>
DBGAOETVMWZGHZ-UHFFFAOYSA-N

