
 CHEMBL298974

 39 41  0  0  0  0  0  0  0  0999 V2000
    3.9783   -0.9294    2.9208 C   0  0  0  0  0
    3.9657   -0.5021    1.5183 N   0  0  0  0  0
    2.6640   -0.8052    0.9217 C   0  0  0  0  0
    4.2971    0.9370    1.4349 C   0  0  0  0  0
    4.4479    1.4670   -0.0023 C   0  0  0  0  0
    4.8869    2.9005   -0.0331 C   0  0  0  0  0
    4.0633    4.0091   -0.0733 C   0  0  0  0  0
    4.8500    5.1288   -0.0929 N   0  0  0  0  0
    6.1791    4.7778   -0.0654 C   0  0  0  0  0
    6.2341    3.3854   -0.0264 C   0  0  0  0  0
    7.4991    2.7636    0.0167 C   0  0  0  0  0
    8.6690    3.5463    0.0140 C   0  0  0  0  0
    8.5662    4.9429   -0.0208 C   0  0  0  0  0
    7.3232    5.5823   -0.0647 C   0  0  0  0  0
   10.0215    2.8817    0.0934 C   0  0  0  0  0
   10.4223    2.6592    1.4750 N   0  0  0  0  0
   10.1662    1.4869    2.1034 N   0  0  0  0  0
   10.6810    1.7175    3.3143 C   0  0  0  0  0
   11.2599    2.9920    3.3525 C   0  0  0  0  0
   11.1224    3.5913    2.1660 N   0  0  0  0  0
    4.9634   -0.7589    3.3690 H   0  0  0  0  0
    3.7835   -2.0048    2.9977 H   0  0  0  0  0
    3.2289   -0.3998    3.5201 H   0  0  0  0  0
    2.4146   -1.8636    1.0575 H   0  0  0  0  0
    2.6784   -0.6395   -0.1597 H   0  0  0  0  0
    1.8585   -0.2050    1.3587 H   0  0  0  0  0
    5.2516    1.1020    1.9535 H   0  0  0  0  0
    3.5462    1.5341    1.9708 H   0  0  0  0  0
    3.4956    1.3897   -0.5404 H   0  0  0  0  0
    5.1702    0.8513   -0.5526 H   0  0  0  0  0
    2.9850    4.0941   -0.0895 H   0  0  0  0  0
    4.5104    6.0800   -0.1202 H   0  0  0  0  0
    7.5627    1.6788    0.0671 H   0  0  0  0  0
    9.4668    5.5554    0.0009 H   0  0  0  0  0
    7.2568    6.6652   -0.0865 H   0  0  0  0  0
   10.7940    3.4945   -0.3854 H   0  0  0  0  0
   10.0150    1.9116   -0.4171 H   0  0  0  0  0
   10.6147    0.9634    4.0855 H   0  0  0  0  0
   11.7662    3.4981    4.1620 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  4  1  0  0  0
  2  3  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6 10  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 34  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL298974

>  <PubChem CID>
11777873

>  <Formula>
C15H19N5

>  <Molecular Weight>
269.352000

>  <IUPAC Name>
N,N-dimethyl-2-[5-(triazol-2-ylmethyl)-1H-indol-3-yl]ethanamine

>  <XlogP>
1.900

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN(C)CCC1=CNC2=C1C=C(C=C2)CN3N=CC=N3

>  <Isomeric SMILES>
CN(C)CCC1=CNC2=C1C=C(C=C2)CN3N=CC=N3

>  <InChI Std. ID>
InChI=1S/C15H19N5/c1-19(2)8-5-13-10-16-15-4-3-12(9-14(13)15)11-20-17-6-7-18-20/h3-4,6-7,9-10,16H,5,8,11H2,1-2H3

>  <InChI Key>
JAUITRPOMTVVCM-UHFFFAOYSA-N

