
 CHEMBL300209

 38 40  0  0  0  0  0  0  0  0999 V2000
    3.9510   -0.9117    2.9264 C   0  0  0  0  0
    3.9488   -0.4880    1.5231 N   0  0  0  0  0
    2.6470   -0.7814    0.9218 C   0  0  0  0  0
    4.2918    0.9478    1.4371 C   0  0  0  0  0
    4.4494    1.4755   -0.0004 C   0  0  0  0  0
    4.9053    2.9038   -0.0300 C   0  0  0  0  0
    4.0950    4.0224   -0.0679 C   0  0  0  0  0
    4.8954    5.1325   -0.0848 N   0  0  0  0  0
    6.2200    4.7652   -0.0575 C   0  0  0  0  0
    6.2582    3.3724   -0.0229 C   0  0  0  0  0
    7.5157    2.7354    0.0158 C   0  0  0  0  0
    8.6971    3.5025    0.0188 C   0  0  0  0  0
    8.6097    4.9009   -0.0156 C   0  0  0  0  0
    7.3741    5.5556   -0.0562 C   0  0  0  0  0
   10.0428    2.8189    0.0791 C   0  0  0  0  0
   10.3419    2.6269    1.5174 C   0  0  0  0  0
   10.0742    1.4983    2.1978 N   0  0  0  0  0
   10.5298    1.8525    3.4095 N   0  0  0  0  0
   11.0893    3.0659    3.4963 N   0  0  0  0  0
   10.9772    3.5760    2.2778 N   0  0  0  0  0
    4.9356   -0.7483    3.3788 H   0  0  0  0  0
    3.7469   -1.9857    3.0056 H   0  0  0  0  0
    3.2033   -0.3742    3.5214 H   0  0  0  0  0
    2.3877   -1.8379    1.0584 H   0  0  0  0  0
    2.6667   -0.6178   -0.1604 H   0  0  0  0  0
    1.8443   -0.1734    1.3545 H   0  0  0  0  0
    5.2468    1.1056    1.9569 H   0  0  0  0  0
    3.5452    1.5521    1.9705 H   0  0  0  0  0
    3.4966    1.4089   -0.5390 H   0  0  0  0  0
    5.1652    0.8515   -0.5500 H   0  0  0  0  0
    3.0178    4.1207   -0.0845 H   0  0  0  0  0
    4.5676    6.0877   -0.1110 H   0  0  0  0  0
    7.5672    1.6498    0.0567 H   0  0  0  0  0
    9.5170    5.5032   -0.0003 H   0  0  0  0  0
    7.3212    6.6391   -0.0778 H   0  0  0  0  0
   10.8123    3.4343   -0.4006 H   0  0  0  0  0
   10.0152    1.8638   -0.4576 H   0  0  0  0  0
   10.4632    1.2366    4.2146 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  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL300209

>  <PubChem CID>
10061694

>  <Formula>
C14H18N6

>  <Molecular Weight>
270.340000

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

>  <XlogP>
1.500

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C)CCC1=CNC2=C1C=C(C=C2)CC3=NNN=N3

>  <Isomeric SMILES>
CN(C)CCC1=CNC2=C1C=C(C=C2)CC3=NNN=N3

>  <InChI Std. ID>
InChI=1S/C14H18N6/c1-20(2)6-5-11-9-15-13-4-3-10(7-12(11)13)8-14-16-18-19-17-14/h3-4,7,9,15H,5-6,8H2,1-2H3,(H,16,17,18,19)

>  <InChI Key>
LMSNSIQAWQSERP-UHFFFAOYSA-N

