
 CHEMBL50834

 44 46  0  0  0  0  0  0  0  0999 V2000
    3.6409    3.1227    2.6204 C   0  0  0  0  0
    2.4096    2.2988    2.9524 C   0  0  0  0  0
    1.1931    3.0671    2.8554 N   0  0  0  0  0
    0.3649    3.2818    1.7859 C   0  0  0  0  0
   -0.5990    4.0895    2.1865 N   0  0  0  0  0
   -0.3570    4.3559    3.5100 N   0  0  0  0  0
    0.7398    3.7408    3.9252 N   0  0  0  0  0
    0.5491    2.7237    0.4198 C   0  0  0  0  0
   -0.1599    1.4025    0.2248 C   0  0  0  0  0
    0.5512    0.1918    0.3046 C   0  0  0  0  0
   -0.1280   -1.0381    0.1734 C   0  0  0  0  0
   -1.4993   -1.0181   -0.0698 C   0  0  0  0  0
   -2.2332    0.1684   -0.1678 C   0  0  0  0  0
   -1.5418    1.3740   -0.0046 C   0  0  0  0  0
   -1.9103   -2.3263   -0.1709 N   0  0  0  0  0
   -0.8524   -3.1723    0.0294 C   0  0  0  0  0
    0.2753   -2.4086    0.2588 C   0  0  0  0  0
    1.6499   -2.9197    0.5759 C   0  0  0  0  0
    1.8880   -2.9837    2.0973 C   0  0  0  0  0
    3.2148   -3.5056    2.4823 N   0  0  0  0  0
    4.2951   -2.5932    2.1056 C   0  0  0  0  0
    3.2508   -3.7411    3.9293 C   0  0  0  0  0
    3.7467    3.9685    3.3087 H   0  0  0  0  0
    3.5868    3.5258    1.6038 H   0  0  0  0  0
    4.5423    2.5069    2.6956 H   0  0  0  0  0
    2.4773    1.9045    3.9724 H   0  0  0  0  0
    2.3321    1.4419    2.2804 H   0  0  0  0  0
    1.6146    2.6159    0.1841 H   0  0  0  0  0
    0.1643    3.4416   -0.3164 H   0  0  0  0  0
    1.6226    0.1854    0.4719 H   0  0  0  0  0
   -3.3036    0.1632   -0.3463 H   0  0  0  0  0
   -2.1034    2.3071   -0.0511 H   0  0  0  0  0
   -2.8621   -2.6155   -0.3490 H   0  0  0  0  0
   -0.9931   -4.2444    0.0064 H   0  0  0  0  0
    2.3834   -2.2641    0.0931 H   0  0  0  0  0
    1.7817   -3.9172    0.1380 H   0  0  0  0  0
    1.1170   -3.6433    2.5184 H   0  0  0  0  0
    1.7234   -1.9938    2.5453 H   0  0  0  0  0
    4.3777   -2.5052    1.0177 H   0  0  0  0  0
    5.2625   -2.9778    2.4494 H   0  0  0  0  0
    4.1566   -1.5914    2.5273 H   0  0  0  0  0
    2.4859   -4.4695    4.2218 H   0  0  0  0  0
    3.0883   -2.8203    4.5018 H   0  0  0  0  0
    4.2154   -4.1673    4.2279 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  7  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  8 29  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 11 17  1  0  0  0
 11 12  2  0  0  0
 12 15  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 31  1  0  0  0
 14 32  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 16 17  2  0  0  0
 16 34  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 18 36  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 19 38  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 39  1  0  0  0
 21 40  1  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL50834

>  <PubChem CID>
10108730

>  <Formula>
C16H22N6

>  <Molecular Weight>
298.394000

>  <IUPAC Name>
2-[5-[(1-ethyltetrazol-5-yl)methyl]-1H-indol-3-yl]-N,N-dimethylethanamine

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN1C(=NN=N1)CC2=CC3=C(C=C2)NC=C3CCN(C)C

>  <Isomeric SMILES>
CCN1C(=NN=N1)CC2=CC3=C(C=C2)NC=C3CCN(C)C

>  <InChI Std. ID>
InChI=1S/C16H22N6/c1-4-22-16(18-19-20-22)10-12-5-6-15-14(9-12)13(11-17-15)7-8-21(2)3/h5-6,9,11,17H,4,7-8,10H2,1-3H3

>  <InChI Key>
CJBANWVQVZIEGT-UHFFFAOYSA-N

