
 CHEMBL39111

 37 39  0  0  0  0  0  0  0  0999 V2000
    2.1686    0.8546   -0.0371 C   0  0  0  0  0
    0.9354    1.5144   -0.0418 C   0  0  0  0  0
   -0.2219    0.7289   -0.0339 C   0  0  0  0  0
   -0.1886   -0.6650   -0.0194 C   0  0  0  0  0
    1.0678   -1.3069   -0.0128 C   0  0  0  0  0
    2.2481   -0.5426   -0.0281 C   0  0  0  0  0
    3.5930   -1.2280   -0.0008 C   0  0  0  0  0
    4.0615   -1.4852    1.4305 C   0  0  0  0  0
    5.3990   -2.1168    1.4418 C   0  0  0  0  0
    5.7268   -3.3883    1.4111 N   0  0  0  0  0
    7.0868   -3.3305    1.4237 C   0  0  0  0  0
    7.6042   -2.1023    1.4799 N   0  0  0  0  0
    6.4754   -1.2801    1.4850 O   0  0  0  0  0
    7.7598   -4.4825    1.4058 N   0  0  0  0  0
   -1.5444   -1.1273   -0.0136 C   0  0  0  0  0
   -2.3498   -0.0051   -0.0276 C   0  0  0  0  0
   -1.5453    1.1019   -0.0404 N   0  0  0  0  0
   -2.0068   -2.5516    0.0036 C   0  0  0  0  0
   -2.1788   -3.0850    1.4312 C   0  0  0  0  0
   -2.6322   -4.4763    1.4357 N   0  0  0  0  0
    3.0783    1.4525   -0.0439 H   0  0  0  0  0
    0.8860    2.5984   -0.0532 H   0  0  0  0  0
    1.1151   -2.3929   -0.0003 H   0  0  0  0  0
    4.3253   -0.6130   -0.5407 H   0  0  0  0  0
    3.5334   -2.1711   -0.5605 H   0  0  0  0  0
    3.3506   -2.1391    1.9504 H   0  0  0  0  0
    4.0931   -0.5463    1.9976 H   0  0  0  0  0
    8.7227   -4.4707    1.7145 H   0  0  0  0  0
    7.2445   -5.3193    1.6439 H   0  0  0  0  0
   -3.4269    0.0982   -0.0320 H   0  0  0  0  0
   -1.8696    2.0586   -0.0551 H   0  0  0  0  0
   -1.2903   -3.1766   -0.5445 H   0  0  0  0  0
   -2.9593   -2.6267   -0.5375 H   0  0  0  0  0
   -2.9036   -2.4713    1.9786 H   0  0  0  0  0
   -1.2280   -3.0219    1.9732 H   0  0  0  0  0
   -3.5437   -4.5387    0.9844 H   0  0  0  0  0
   -2.7716   -4.7769    2.3995 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  3  4  2  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 15  1  0  0  0
  5  6  2  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 24  1  0  0  0
  7 25  1  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  8 27  1  0  0  0
  9 13  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 14 28  1  0  0  0
 14 29  1  0  0  0
 15 16  2  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 17 31  1  0  0  0
 18 19  1  0  0  0
 18 32  1  0  0  0
 18 33  1  0  0  0
 19 20  1  0  0  0
 19 34  1  0  0  0
 19 35  1  0  0  0
 20 36  1  0  0  0
 20 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL39111

>  <PubChem CID>
10355831

>  <Formula>
C14H17N5O

>  <Molecular Weight>
271.324000

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

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC2=C(C=C1CCC3=NC(=NO3)N)C(=CN2)CCN

>  <Isomeric SMILES>
C1=CC2=C(C=C1CCC3=NC(=NO3)N)C(=CN2)CCN

>  <InChI Std. ID>
InChI=1S/C14H17N5O/c15-6-5-10-8-17-12-3-1-9(7-11(10)12)2-4-13-18-14(16)19-20-13/h1,3,7-8,17H,2,4-6,15H2,(H2,16,19)

>  <InChI Key>
DDIZYNRXZAIGGG-UHFFFAOYSA-N

