
 CHEMBL37462

 40 42  0  0  0  0  0  0  0  0999 V2000
    3.8531   -0.7821    2.8740 C   0  0  0  0  0
    3.9090   -0.3725    1.4666 N   0  0  0  0  0
    2.6285   -0.6633    0.8193 C   0  0  0  0  0
    4.2628    1.0602    1.3809 C   0  0  0  0  0
    4.4770    1.5747   -0.0540 C   0  0  0  0  0
    4.9587    2.9947   -0.0735 C   0  0  0  0  0
    4.1684    4.1278   -0.1095 C   0  0  0  0  0
    4.9870    5.2238   -0.0995 N   0  0  0  0  0
    6.3049    4.8334   -0.0544 C   0  0  0  0  0
    6.3189    3.4399   -0.0475 C   0  0  0  0  0
    7.5650    2.7798   -0.0090 C   0  0  0  0  0
    8.7568    3.5269    0.0278 C   0  0  0  0  0
    8.6949    4.9261    0.0337 C   0  0  0  0  0
    7.4718    5.6035   -0.0150 C   0  0  0  0  0
   10.0931    2.8222    0.1010 C   0  0  0  0  0
   10.5234    2.5383    1.5019 C   0  0  0  0  0
   11.2616    3.3189    2.2658 N   0  0  0  0  0
   11.4458    2.6894    3.4775 C   0  0  0  0  0
   10.9016    1.4969    3.6975 N   0  0  0  0  0
   10.0962    1.0769    2.2998 S   0  0  0  0  0
   12.1605    3.3659    4.3808 N   0  0  0  0  0
    4.8193   -0.6193    3.3631 H   0  0  0  0  0
    3.6395   -1.8537    2.9553 H   0  0  0  0  0
    3.0857   -0.2344    3.4329 H   0  0  0  0  0
    2.3572   -1.7169    0.9552 H   0  0  0  0  0
    2.6906   -0.5093   -0.2630 H   0  0  0  0  0
    1.8144   -0.0467    1.2157 H   0  0  0  0  0
    5.1991    1.2166    1.9352 H   0  0  0  0  0
    3.5005    1.6737    1.8815 H   0  0  0  0  0
    3.5421    1.5208   -0.6240 H   0  0  0  0  0
    5.2005    0.9352   -0.5750 H   0  0  0  0  0
    3.0929    4.2442   -0.1376 H   0  0  0  0  0
    4.6755    6.1848   -0.1161 H   0  0  0  0  0
    7.5909    1.6935   -0.0027 H   0  0  0  0  0
    9.6126    5.5108    0.0821 H   0  0  0  0  0
    7.4377    6.6880   -0.0127 H   0  0  0  0  0
   10.8556    3.4424   -0.3883 H   0  0  0  0  0
   10.0530    1.8980   -0.4901 H   0  0  0  0  0
   12.0422    3.0948    5.3481 H   0  0  0  0  0
   12.2457    4.3618    4.2284 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6 10  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 35  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 20  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 21 39  1  0  0  0
 21 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL37462

>  <PubChem CID>
9995045

>  <Formula>
C15H19N5S

>  <Molecular Weight>
301.412000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(C)CCC1=CNC2=C1C=C(C=C2)CC3=NC(=NS3)N

>  <Isomeric SMILES>
CN(C)CCC1=CNC2=C1C=C(C=C2)CC3=NC(=NS3)N

>  <InChI Std. ID>
InChI=1S/C15H19N5S/c1-20(2)6-5-11-9-17-13-4-3-10(7-12(11)13)8-14-18-15(16)19-21-14/h3-4,7,9,17H,5-6,8H2,1-2H3,(H2,16,19)

>  <InChI Key>
BEDGPDAVDXHRMR-UHFFFAOYSA-N

