
 CHEMBL3580917

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.2588   -0.6681   -0.7997 C   0  0  0  0  0
    4.5891   -0.1761   -0.7053 O   0  0  0  0  0
    4.7398    1.1738   -0.5262 C   0  0  0  0  0
    3.7003    2.0998   -0.3744 C   0  0  0  0  0
    4.0031    3.4692   -0.1950 C   0  0  0  0  0
    5.3418    3.8598   -0.1787 C   0  0  0  0  0
    6.3960    2.9538   -0.3240 C   0  0  0  0  0
    6.0667    1.6057   -0.4958 C   0  0  0  0  0
    5.3657    5.2225    0.0022 N   0  0  0  0  0
    4.0908    5.7083    0.1070 C   0  0  0  0  0
    3.2116    4.6489   -0.0046 C   0  0  0  0  0
    1.7197    4.7305    0.0701 C   0  0  0  0  0
    1.0747    4.8742   -1.3070 C   0  0  0  0  0
   -0.3975    4.9691   -1.1955 C   0  0  0  0  0
   -1.1918    5.9980   -1.4029 N   0  0  0  0  0
   -2.4737    5.5555   -1.1465 N   0  0  0  0  0
   -2.3612    4.2943   -0.8030 C   0  0  0  0  0
   -1.0765    3.8418   -0.8120 O   0  0  0  0  0
    3.3132   -1.7495   -0.9573 H   0  0  0  0  0
    2.7367   -0.2324   -1.6579 H   0  0  0  0  0
    2.7066   -0.4951    0.1298 H   0  0  0  0  0
    2.6607    1.7976   -0.3854 H   0  0  0  0  0
    7.4325    3.2740   -0.3033 H   0  0  0  0  0
    6.8659    0.8762   -0.6094 H   0  0  0  0  0
    6.2084    5.7785    0.0549 H   0  0  0  0  0
    3.9170    6.7656    0.2593 H   0  0  0  0  0
    1.4351    5.5799    0.7060 H   0  0  0  0  0
    1.3348    3.8356    0.5770 H   0  0  0  0  0
    1.3373    4.0218   -1.9451 H   0  0  0  0  0
    1.4573    5.7713   -1.8092 H   0  0  0  0  0
   -3.1347    3.5960   -0.5222 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  5 11  1  0  0  0
  5  6  2  0  0  0
  6  9  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 23  1  0  0  0
  8 24  1  0  0  0
  9 10  1  0  0  0
  9 25  1  0  0  0
 10 11  2  0  0  0
 10 26  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 27  1  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 13 29  1  0  0  0
 13 30  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3580917

>  <PubChem CID>
122178508

>  <Formula>
C13H13N3O2

>  <Molecular Weight>
243.266000

>  <IUPAC Name>
2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,3,4-oxadiazole

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC2=C(C=C1)NC=C2CCC3=NN=CO3

>  <Isomeric SMILES>
COC1=CC2=C(C=C1)NC=C2CCC3=NN=CO3

>  <InChI Std. ID>
InChI=1S/C13H13N3O2/c1-17-10-3-4-12-11(6-10)9(7-14-12)2-5-13-16-15-8-18-13/h3-4,6-8,14H,2,5H2,1H3

>  <InChI Key>
CCWOIVFWOGTGCZ-UHFFFAOYSA-N

