
 CHEMBL37317

 34 36  0  0  0  0  0  0  0  0999 V2000
    2.0079    1.0131    0.0143 C   0  0  0  0  0
    0.7503    1.6242   -0.0062 C   0  0  0  0  0
   -0.3751    0.7935   -0.0249 C   0  0  0  0  0
   -0.2880   -0.5975   -0.0207 C   0  0  0  0  0
    0.9921   -1.1909   -0.0020 C   0  0  0  0  0
    2.1435   -0.3810    0.0069 C   0  0  0  0  0
    3.5157   -1.0139    0.0491 C   0  0  0  0  0
    3.9975   -1.2474    1.4321 C   0  0  0  0  0
    4.7246   -0.4792    2.2126 N   0  0  0  0  0
    4.8246   -1.2356    3.3407 C   0  0  0  0  0
    4.2414   -2.4335    3.2762 N   0  0  0  0  0
    3.6758   -2.4462    2.0006 O   0  0  0  0  0
    5.5088   -0.7341    4.3686 N   0  0  0  0  0
   -1.6242   -1.1128   -0.0304 C   0  0  0  0  0
   -2.4728   -0.0226   -0.0476 C   0  0  0  0  0
   -1.7119    1.1149   -0.0432 N   0  0  0  0  0
   -2.0305   -2.5540   -0.0185 C   0  0  0  0  0
   -2.1786   -3.1000    1.4071 C   0  0  0  0  0
   -2.5928   -4.5038    1.4046 N   0  0  0  0  0
    2.8938    1.6460    0.0439 H   0  0  0  0  0
    0.6586    2.7054    0.0000 H   0  0  0  0  0
    1.0785   -2.2743    0.0107 H   0  0  0  0  0
    4.2292   -0.3715   -0.4809 H   0  0  0  0  0
    3.5011   -1.9585   -0.5090 H   0  0  0  0  0
    5.8358   -1.3752    5.0787 H   0  0  0  0  0
    6.1154    0.0533    4.1838 H   0  0  0  0  0
   -3.5529    0.0385   -0.0595 H   0  0  0  0  0
   -2.0732    2.0584   -0.0488 H   0  0  0  0  0
   -1.2917   -3.1481   -0.5701 H   0  0  0  0  0
   -2.9807   -2.6637   -0.5581 H   0  0  0  0  0
   -2.9168   -2.5108    1.9637 H   0  0  0  0  0
   -1.2262   -3.0135    1.9434 H   0  0  0  0  0
   -3.5141   -4.5852    0.9768 H   0  0  0  0  0
   -2.6992   -4.8184    2.3685 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  3  4  2  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 14  1  0  0  0
  5  6  2  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 13 25  1  0  0  0
 13 26  1  0  0  0
 14 15  2  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 27  1  0  0  0
 16 28  1  0  0  0
 17 18  1  0  0  0
 17 29  1  0  0  0
 17 30  1  0  0  0
 18 19  1  0  0  0
 18 31  1  0  0  0
 18 32  1  0  0  0
 19 33  1  0  0  0
 19 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL37317

>  <PubChem CID>
11777228

>  <Formula>
C13H15N5O

>  <Molecular Weight>
257.297000

>  <IUPAC Name>
5-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-1,2,4-oxadiazol-3-amine

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC2=C(C=C1CC3=NC(=NO3)N)C(=CN2)CCN

>  <Isomeric SMILES>
C1=CC2=C(C=C1CC3=NC(=NO3)N)C(=CN2)CCN

>  <InChI Std. ID>
InChI=1S/C13H15N5O/c14-4-3-9-7-16-11-2-1-8(5-10(9)11)6-12-17-13(15)18-19-12/h1-2,5,7,16H,3-4,6,14H2,(H2,15,18)

>  <InChI Key>
MQYFTEBJWOVBLK-UHFFFAOYSA-N

