
 CHEMBL17740

 30 31  0  0  0  0  0  0  0  0999 V2000
   -1.4352   -0.3597    0.5241 C   0  0  0  0  0
   -0.9317   -0.2485   -0.7712 C   0  0  0  0  0
    0.4363   -0.0628   -0.9760 C   0  0  0  0  0
    1.3144    0.0198    0.1145 C   0  0  0  0  0
    0.7976   -0.1074    1.4123 C   0  0  0  0  0
   -0.5709   -0.2910    1.6153 C   0  0  0  0  0
    2.7988    0.1869   -0.1027 C   0  0  0  0  0
    3.4477   -1.1228   -0.1669 N   0  0  0  0  0
    4.8864   -0.9895   -0.4269 C   0  0  0  0  0
    5.5810   -2.3616   -0.4782 C   0  0  0  0  0
    5.0773   -3.2209   -1.5872 C   0  0  0  0  0
    5.4425   -3.3409   -2.9101 C   0  0  0  0  0
    4.6491   -4.2550   -3.5535 N   0  0  0  0  0
    3.8166   -4.6986   -2.6403 C   0  0  0  0  0
    4.0434   -4.1115   -1.4292 N   0  0  0  0  0
   -2.5001   -0.5056    0.6829 H   0  0  0  0  0
   -1.6050   -0.3101   -1.6221 H   0  0  0  0  0
    0.8154    0.0135   -1.9929 H   0  0  0  0  0
    1.4657   -0.0719    2.2695 H   0  0  0  0  0
   -0.9613   -0.3860    2.6255 H   0  0  0  0  0
    3.2177    0.7855    0.7160 H   0  0  0  0  0
    2.9672    0.7520   -1.0284 H   0  0  0  0  0
    3.0240   -1.6336   -0.9427 H   0  0  0  0  0
    5.3507   -0.4013    0.3731 H   0  0  0  0  0
    5.0508   -0.4594   -1.3730 H   0  0  0  0  0
    5.4557   -2.8783    0.4821 H   0  0  0  0  0
    6.6593   -2.2065   -0.6084 H   0  0  0  0  0
    6.2265   -2.8121   -3.4360 H   0  0  0  0  0
    3.0376   -5.4329   -2.7939 H   0  0  0  0  0
    3.5217   -4.2766   -0.5778 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  2  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 19  1  0  0  0
  6 20  1  0  0  0
  7  8  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  9 10  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
 10 11  1  0  0  0
 10 26  1  0  0  0
 10 27  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 28  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 15 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL17740

>  <PubChem CID>
14712103

>  <Formula>
C12H15N3

>  <Molecular Weight>
201.273000

>  <IUPAC Name>
N-benzyl-2-(1H-imidazol-5-yl)ethanamine

>  <XlogP>
1.300

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1=CC=C(C=C1)CNCCC2=CN=CN2

>  <Isomeric SMILES>
C1=CC=C(C=C1)CNCCC2=CN=CN2

>  <InChI Std. ID>
InChI=1S/C12H15N3/c1-2-4-11(5-3-1)8-13-7-6-12-9-14-10-15-12/h1-5,9-10,13H,6-8H2,(H,14,15)

>  <InChI Key>
GVOCXQUIZNWEMU-UHFFFAOYSA-N

