
 CHEMBL3580924

 36 38  0  0  0  0  0  0  0  0999 V2000
   -0.0812    2.9311   -3.5690 C   0  0  0  0  0
    0.8014    1.8811   -2.9128 C   0  0  0  0  0
    0.1799    1.2996   -1.7259 N   0  0  0  0  0
    0.2926    1.7000   -0.4359 C   0  0  0  0  0
   -0.4155    1.0000    0.4106 N   0  0  0  0  0
   -1.0482    0.0763   -0.3633 N   0  0  0  0  0
   -0.7023    0.2452   -1.6935 C   0  0  0  0  0
   -1.2942   -0.6982   -2.9202 S   0  0  0  0  0
    1.1575    2.8522    0.0081 C   0  0  0  0  0
    0.4537    4.1737   -0.0560 C   0  0  0  0  0
   -0.8920    4.4185    0.1484 C   0  0  0  0  0
   -1.1141    5.7629    0.0310 N   0  0  0  0  0
    0.0675    6.4178   -0.2204 C   0  0  0  0  0
    1.0683    5.4490   -0.2871 C   0  0  0  0  0
    2.3912    5.8727   -0.5310 C   0  0  0  0  0
    2.6759    7.2375   -0.6703 C   0  0  0  0  0
    1.6479    8.1769   -0.6112 C   0  0  0  0  0
    0.3231    7.7835   -0.3854 C   0  0  0  0  0
    3.9973    7.5278   -0.8877 O   0  0  0  0  0
    4.4136    8.8342   -0.5046 C   0  0  0  0  0
    0.4027    3.3212   -4.4698 H   0  0  0  0  0
   -0.2689    3.7708   -2.8948 H   0  0  0  0  0
   -1.0514    2.5145   -3.8570 H   0  0  0  0  0
    1.7603    2.3293   -2.6397 H   0  0  0  0  0
    1.0087    1.0809   -3.6309 H   0  0  0  0  0
   -1.6842   -0.6110    0.0210 H   0  0  0  0  0
    2.0715    2.8746   -0.5920 H   0  0  0  0  0
    1.4650    2.6698    1.0452 H   0  0  0  0  0
   -1.7103    3.7461    0.3752 H   0  0  0  0  0
   -2.0111    6.2161    0.1383 H   0  0  0  0  0
    3.1993    5.1498   -0.5859 H   0  0  0  0  0
    1.8435    9.2358   -0.7483 H   0  0  0  0  0
   -0.4730    8.5196   -0.3355 H   0  0  0  0  0
    5.5068    8.8628   -0.5517 H   0  0  0  0  0
    4.1182    9.0610    0.5263 H   0  0  0  0  0
    4.0321    9.5894   -1.1993 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  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
 10 14  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 31  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 32  1  0  0  0
 18 33  1  0  0  0
 19 20  1  0  0  0
 20 34  1  0  0  0
 20 35  1  0  0  0
 20 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3580924

>  <PubChem CID>
86272984

>  <Formula>
C14H16N4OS

>  <Molecular Weight>
288.369000

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

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCN1C(=NNC1=S)CC2=CNC3=C2C=C(C=C3)OC

>  <Isomeric SMILES>
CCN1C(=NNC1=S)CC2=CNC3=C2C=C(C=C3)OC

>  <InChI Std. ID>
InChI=1S/C14H16N4OS/c1-3-18-13(16-17-14(18)20)6-9-8-15-12-5-4-10(19-2)7-11(9)12/h4-5,7-8,15H,3,6H2,1-2H3,(H,17,20)

>  <InChI Key>
CDVYKIKHQZXGIL-UHFFFAOYSA-N

