
 CHEMBL3754639

 44 47  0  0  0  0  0  0  0  0999 V2000
    2.2379   -0.3206    0.9216 C   0  0  0  0  0
    1.9567   -0.3222   -0.5855 C   0  0  0  0  0
    0.5838   -0.9368   -0.8517 C   0  0  0  0  0
   -0.5575   -0.1090   -0.7828 C   0  0  0  0  0
   -1.8208   -0.5989   -1.0887 C   0  0  0  0  0
   -1.9749   -1.9320   -1.4478 C   0  0  0  0  0
   -0.8747   -2.8020   -1.4786 C   0  0  0  0  0
   -1.0689   -4.1502   -1.8194 C   0  0  0  0  0
   -0.0046   -5.0493   -1.8352 C   0  0  0  0  0
    1.2684   -4.6083   -1.5061 C   0  0  0  0  0
    1.4792   -3.2673   -1.1771 C   0  0  0  0  0
    0.4226   -2.3214   -1.1634 C   0  0  0  0  0
    2.1127    1.0611   -1.0844 N   0  0  0  0  0
    2.0196    1.1309   -2.5477 C   0  0  0  0  0
    2.2420    2.5373   -2.9874 C   0  0  0  0  0
    2.7219    3.0516   -4.1741 C   0  0  0  0  0
    2.7797    4.4693   -4.0503 C   0  0  0  0  0
    2.2983    4.7896   -2.7802 C   0  0  0  0  0
    1.9379    3.6077   -2.1785 N   0  0  0  0  0
    2.2377    6.1037   -2.3037 C   0  0  0  0  0
    2.6837    7.1215   -3.1538 C   0  0  0  0  0
    3.1600    6.8362   -4.4337 C   0  0  0  0  0
    3.2086    5.5161   -4.8898 C   0  0  0  0  0
    3.6823    5.2306   -6.1460 O   0  0  0  0  0
    3.2480    0.0502    1.1317 H   0  0  0  0  0
    2.1658   -1.3311    1.3384 H   0  0  0  0  0
    1.5281    0.3128    1.4665 H   0  0  0  0  0
    2.7378   -0.9138   -1.0739 H   0  0  0  0  0
   -0.4530    0.9410   -0.5163 H   0  0  0  0  0
   -2.6829    0.0621   -1.0580 H   0  0  0  0  0
   -2.9708   -2.2937   -1.6955 H   0  0  0  0  0
   -2.0620   -4.5161   -2.0735 H   0  0  0  0  0
   -0.1736   -6.0897   -2.0965 H   0  0  0  0  0
    2.1024   -5.3059   -1.5029 H   0  0  0  0  0
    2.4936   -2.9805   -0.9155 H   0  0  0  0  0
    3.0509    1.3752   -0.8326 H   0  0  0  0  0
    1.0343    0.8157   -2.9084 H   0  0  0  0  0
    2.7743    0.4832   -3.0100 H   0  0  0  0  0
    3.0281    2.4801   -5.0396 H   0  0  0  0  0
    1.5565    3.5113   -1.2466 H   0  0  0  0  0
    1.8652    6.3297   -1.3093 H   0  0  0  0  0
    2.6574    8.1516   -2.8081 H   0  0  0  0  0
    3.4958    7.6543   -5.0633 H   0  0  0  0  0
    3.9252    6.0649   -6.5773 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 13  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 12  2  0  0  0
 11 35  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 17 23  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 22 23  2  0  0  0
 22 43  1  0  0  0
 23 24  1  0  0  0
 24 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3754639

>  <PubChem CID>
127026651

>  <Formula>
C21H20N2O

>  <Molecular Weight>
316.404000

>  <IUPAC Name>
2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-1H-indol-4-ol

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(C1=CC=CC2=CC=CC=C21)NCC3=CC4=C(N3)C=CC=C4O

>  <Isomeric SMILES>
C[C@H](C1=CC=CC2=CC=CC=C21)NCC3=CC4=C(N3)C=CC=C4O

>  <InChI Std. ID>
InChI=1S/C21H20N2O/c1-14(17-9-4-7-15-6-2-3-8-18(15)17)22-13-16-12-19-20(23-16)10-5-11-21(19)24/h2-12,14,22-24H,13H2,1H3/t14-/m1/s1

>  <InChI Key>
RQSQMALIKLFWRG-CQSZACIVSA-N

