
 CHEMBL289501

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.3296    0.6823    0.0157 C   0  0  0  0  0
    1.1286    1.4015    0.0182 C   0  0  0  0  0
   -0.0615    0.6690    0.0029 C   0  0  0  0  0
   -0.0909   -0.7245   -0.0131 C   0  0  0  0  0
    1.1360   -1.4243   -0.0166 C   0  0  0  0  0
    2.3543   -0.7197   -0.0033 C   0  0  0  0  0
    3.6398   -1.4098   -0.0050 C   0  0  0  0  0
    4.8601   -0.9180    0.0368 N   0  0  0  0  0
    5.6245   -2.0421    0.0229 C   0  0  0  0  0
    4.9518   -3.1906   -0.0516 N   0  0  0  0  0
    3.6185   -2.7761   -0.0635 O   0  0  0  0  0
    6.9503   -1.8952    0.0588 N   0  0  0  0  0
   -1.4661   -1.1256   -0.0182 C   0  0  0  0  0
   -2.2199    0.0321   -0.0124 C   0  0  0  0  0
   -1.3666    1.1019    0.0002 N   0  0  0  0  0
   -1.9937   -2.5276   -0.0233 C   0  0  0  0  0
   -2.1798   -3.0767    1.3960 C   0  0  0  0  0
   -2.7048   -4.4429    1.3803 N   0  0  0  0  0
    3.2674    1.2378    0.0290 H   0  0  0  0  0
    1.1311    2.4866    0.0324 H   0  0  0  0  0
    1.1208   -2.5112   -0.0288 H   0  0  0  0  0
    7.5211   -2.6743   -0.2400 H   0  0  0  0  0
    7.3221   -0.9810   -0.1641 H   0  0  0  0  0
   -3.2914    0.1833   -0.0150 H   0  0  0  0  0
   -1.6487    2.0723    0.0075 H   0  0  0  0  0
   -1.3104   -3.1746   -0.5875 H   0  0  0  0  0
   -2.9521   -2.5487   -0.5583 H   0  0  0  0  0
   -2.8666   -2.4370    1.9628 H   0  0  0  0  0
   -1.2221   -3.0735    1.9292 H   0  0  0  0  0
   -3.6286   -4.4482    0.9494 H   0  0  0  0  0
   -2.8380   -4.7589    2.3406 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  3  4  2  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 12 22  1  0  0  0
 12 23  1  0  0  0
 13 14  2  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 14 24  1  0  0  0
 15 25  1  0  0  0
 16 17  1  0  0  0
 16 26  1  0  0  0
 16 27  1  0  0  0
 17 18  1  0  0  0
 17 28  1  0  0  0
 17 29  1  0  0  0
 18 30  1  0  0  0
 18 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL289501

>  <PubChem CID>
10377118

>  <Formula>
C12H13N5O

>  <Molecular Weight>
243.270000

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

>  <XlogP>
0.900

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC2=C(C=C1C3=NC(=NO3)N)C(=CN2)CCN

>  <Isomeric SMILES>
C1=CC2=C(C=C1C3=NC(=NO3)N)C(=CN2)CCN

>  <InChI Std. ID>
InChI=1S/C12H13N5O/c13-4-3-8-6-15-10-2-1-7(5-9(8)10)11-16-12(14)17-18-11/h1-2,5-6,15H,3-4,13H2,(H2,14,17)

>  <InChI Key>
AZPGZTOVCHWLMC-UHFFFAOYSA-N

