
 CHEMBL103854

 41 43  0  0  0  0  0  0  0  0999 V2000
    2.7990    1.6106    1.0194 C   0  0  0  0  0
    3.3398    0.2481    0.9747 N   0  0  0  0  0
    2.4251   -0.7685    0.3968 C   0  0  0  0  0
    3.3029   -1.9758   -0.0153 C   0  0  0  0  0
    4.7411   -1.6244    0.2487 N   0  0  0  0  0
    4.8311    0.0764    0.1847 S   0  0  0  0  0
    4.6346    0.4929   -1.1841 O   0  0  0  0  0
    5.8882    0.5871    1.0162 O   0  0  0  0  0
    5.2618   -2.1683    1.5312 C   0  0  0  0  0
    5.2175   -3.6795    1.6308 C   0  0  0  0  0
    5.8523   -4.4730    0.6572 C   0  0  0  0  0
    5.8422   -5.8795    0.7742 C   0  0  0  0  0
    5.1770   -6.4481    1.8595 C   0  0  0  0  0
    4.5266   -5.6865    2.8365 C   0  0  0  0  0
    4.5660   -4.2953    2.7065 C   0  0  0  0  0
    5.3065   -7.8122    1.7451 N   0  0  0  0  0
    6.0382   -8.1265    0.6332 C   0  0  0  0  0
    6.3923   -6.9515   -0.0017 C   0  0  0  0  0
    7.1871   -6.8366   -1.2677 C   0  0  0  0  0
    8.5629   -6.1917   -1.0574 C   0  0  0  0  0
    9.3306   -6.1496   -2.3031 N   0  0  0  0  0
    3.5000    2.2765    1.5326 H   0  0  0  0  0
    1.8657    1.6140    1.5895 H   0  0  0  0  0
    2.5949    1.9954    0.0171 H   0  0  0  0  0
    1.8857   -0.3725   -0.4717 H   0  0  0  0  0
    1.6933   -1.0737    1.1508 H   0  0  0  0  0
    2.9782   -2.8687    0.5252 H   0  0  0  0  0
    3.1847   -2.1840   -1.0851 H   0  0  0  0  0
    4.7131   -1.7280    2.3729 H   0  0  0  0  0
    6.3161   -1.8813    1.6398 H   0  0  0  0  0
    6.3560   -3.9992   -0.1830 H   0  0  0  0  0
    4.0157   -6.1527    3.6733 H   0  0  0  0  0
    4.0763   -3.6902    3.4668 H   0  0  0  0  0
    4.9161   -8.4806    2.3947 H   0  0  0  0  0
    6.2408   -9.1590    0.3838 H   0  0  0  0  0
    6.6086   -6.2573   -2.0003 H   0  0  0  0  0
    7.3196   -7.8395   -1.6998 H   0  0  0  0  0
    9.1316   -6.7448   -0.3015 H   0  0  0  0  0
    8.4491   -5.1675   -0.6883 H   0  0  0  0  0
    9.5539   -7.0998   -2.5964 H   0  0  0  0  0
   10.2223   -5.6888   -2.1279 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  6  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  8  2  0  0  0
  6  7  2  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 12 18  1  0  0  0
 12 13  2  0  0  0
 13 16  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 32  1  0  0  0
 15 33  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 17 18  2  0  0  0
 17 35  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 19 37  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 20 39  1  0  0  0
 21 40  1  0  0  0
 21 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL103854

>  <PubChem CID>
11722814

>  <Formula>
C14H20N4O2S

>  <Molecular Weight>
308.400000

>  <IUPAC Name>
2-[5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-1H-indol-3-yl]ethanamine

>  <XlogP>
0.100

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CCN(S1(=O)=O)CC2=CC3=C(C=C2)NC=C3CCN

>  <Isomeric SMILES>
CN1CCN(S1(=O)=O)CC2=CC3=C(C=C2)NC=C3CCN

>  <InChI Std. ID>
InChI=1S/C14H20N4O2S/c1-17-6-7-18(21(17,19)20)10-11-2-3-14-13(8-11)12(4-5-15)9-16-14/h2-3,8-9,16H,4-7,10,15H2,1H3

>  <InChI Key>
FLHNKTVKQJBVRT-UHFFFAOYSA-N

