
 CHEMBL336042

 34 35  0  0  0  0  0  0  0  0999 V2000
    1.2165   -0.5023    0.1112 C   0  0  0  0  0
    2.7029   -0.3037    0.0069 C   0  0  0  0  0
    3.5270   -1.4482    0.0859 C   0  0  0  0  0
    4.9115   -1.3754    0.0015 C   0  0  0  0  0
    5.5367   -0.1441   -0.1671 C   0  0  0  0  0
    4.7596    1.0278   -0.2443 C   0  0  0  0  0
    3.3590    0.9464   -0.1507 C   0  0  0  0  0
    2.9010    2.2541   -0.2414 N   0  0  0  0  0
    3.9525    3.1231   -0.4074 C   0  0  0  0  0
    5.1126    2.3930   -0.4101 C   0  0  0  0  0
    1.5257    2.7236   -0.1376 C   0  0  0  0  0
    0.8351    2.8137   -1.4994 C   0  0  0  0  0
   -0.6201    3.3106   -1.4103 C   0  0  0  0  0
   -1.1829    3.5263   -2.8173 C   0  0  0  0  0
   -1.5220    2.3439   -0.6401 C   0  0  0  0  0
    0.9487   -1.5646    0.0944 H   0  0  0  0  0
    0.7059   -0.0365   -0.7343 H   0  0  0  0  0
    0.8428   -0.0853    1.0507 H   0  0  0  0  0
    3.0722   -2.4299    0.2160 H   0  0  0  0  0
    5.5086   -2.2810    0.0655 H   0  0  0  0  0
    6.6189   -0.0875   -0.2349 H   0  0  0  0  0
    3.7902    4.1889   -0.5032 H   0  0  0  0  0
    6.1121    2.7933   -0.5154 H   0  0  0  0  0
    1.5580    3.7156    0.3303 H   0  0  0  0  0
    1.0022    2.0745    0.5639 H   0  0  0  0  0
    0.8663    1.8421   -2.0071 H   0  0  0  0  0
    1.4069    3.5012   -2.1375 H   0  0  0  0  0
   -0.6305    4.2776   -0.8914 H   0  0  0  0  0
   -1.1942    2.5917   -3.3880 H   0  0  0  0  0
   -0.5809    4.2549   -3.3699 H   0  0  0  0  0
   -2.2082    3.9081   -2.7718 H   0  0  0  0  0
   -1.4999    1.3426   -1.0826 H   0  0  0  0  0
   -2.5600    2.6929   -0.6480 H   0  0  0  0  0
   -1.2188    2.2612    0.4076 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  2  0  0  0
  4 20  1  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 22  1  0  0  0
 10 23  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 11 25  1  0  0  0
 12 13  1  0  0  0
 12 26  1  0  0  0
 12 27  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
 14 29  1  0  0  0
 14 30  1  0  0  0
 14 31  1  0  0  0
 15 32  1  0  0  0
 15 33  1  0  0  0
 15 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL336042

>  <PubChem CID>
44359477

>  <Formula>
C14H19N

>  <Molecular Weight>
201.313000

>  <IUPAC Name>
7-methyl-1-(3-methylbutyl)indole

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
0

>  <Canonical SMILES>
CC1=CC=CC2=C1N(C=C2)CCC(C)C

>  <Isomeric SMILES>
CC1=CC=CC2=C1N(C=C2)CCC(C)C

>  <InChI Std. ID>
InChI=1S/C14H19N/c1-11(2)7-9-15-10-8-13-6-4-5-12(3)14(13)15/h4-6,8,10-11H,7,9H2,1-3H3

>  <InChI Key>
GIJQVCQKPVHJBG-UHFFFAOYSA-N

