
 CHEMBL103549

 47 49  0  0  0  0  0  0  0  0999 V2000
    3.5486   -0.6244    2.8891 C   0  0  0  0  0
    3.6212   -0.2445    1.4744 N   0  0  0  0  0
    2.3215   -0.4653    0.8379 C   0  0  0  0  0
    4.0653    1.1605    1.3615 C   0  0  0  0  0
    4.3078    1.6335   -0.0831 C   0  0  0  0  0
    4.8516    3.0298   -0.1325 C   0  0  0  0  0
    4.1113    4.1959   -0.1705 C   0  0  0  0  0
    4.9774    5.2544   -0.2022 N   0  0  0  0  0
    6.2774    4.8068   -0.1837 C   0  0  0  0  0
    6.2307    3.4141   -0.1399 C   0  0  0  0  0
    7.4469    2.7009   -0.1034 C   0  0  0  0  0
    8.6682    3.3963   -0.1095 C   0  0  0  0  0
    8.6700    4.7952   -0.1565 C   0  0  0  0  0
    7.4776    5.5248   -0.1973 C   0  0  0  0  0
    9.9680    2.6360   -0.0016 C   0  0  0  0  0
   10.3420    2.3991    1.4643 C   0  0  0  0  0
   11.6231    1.6560    1.5860 N   0  0  0  0  0
   12.8275    2.4048    1.1394 C   0  0  0  0  0
   14.0399    1.6632    1.7430 C   0  0  0  0  0
   13.5426    0.7281    2.7888 N   0  0  0  0  0
   11.9528    1.1396    3.1735 S   0  0  0  0  0
   11.9738    2.2983    4.0314 O   0  0  0  0  0
   11.2167   -0.0616    3.4582 O   0  0  0  0  0
    4.5269   -0.5162    3.3697 H   0  0  0  0  0
    3.2663   -1.6788    2.9915 H   0  0  0  0  0
    2.8219   -0.0182    3.4424 H   0  0  0  0  0
    1.9834   -1.4958    0.9973 H   0  0  0  0  0
    2.3880   -0.3385   -0.2468 H   0  0  0  0  0
    1.5511    0.2112    1.2243 H   0  0  0  0  0
    5.0115    1.2688    1.9100 H   0  0  0  0  0
    3.3448    1.8300    1.8519 H   0  0  0  0  0
    3.3736    1.6104   -0.6567 H   0  0  0  0  0
    5.0024    0.9498   -0.5869 H   0  0  0  0  0
    3.0418    4.3593   -0.1755 H   0  0  0  0  0
    4.7079    6.2278   -0.2296 H   0  0  0  0  0
    7.4308    1.6151   -0.0573 H   0  0  0  0  0
    9.6120    5.3409   -0.1527 H   0  0  0  0  0
    7.4901    6.6092   -0.2284 H   0  0  0  0  0
   10.7539    3.1983   -0.5191 H   0  0  0  0  0
    9.8876    1.6796   -0.5352 H   0  0  0  0  0
    9.5477    1.8077    1.9410 H   0  0  0  0  0
   10.4100    3.3548    1.9999 H   0  0  0  0  0
   12.7954    3.4419    1.4890 H   0  0  0  0  0
   12.8989    2.4055    0.0481 H   0  0  0  0  0
   14.5488    1.0806    0.9685 H   0  0  0  0  0
   14.7522    2.3713    2.1744 H   0  0  0  0  0
   13.5289   -0.2431    2.4811 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6 10  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  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 36  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 21  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 23  2  0  0  0
 21 22  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL103549

>  <PubChem CID>
10404770

>  <Formula>
C16H24N4O2S

>  <Molecular Weight>
336.454000

>  <IUPAC Name>
2-[5-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-1H-indol-3-yl]-N,N-dimethylethanamine

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(C)CCC1=CNC2=C1C=C(C=C2)CCN3CCNS3(=O)=O

>  <Isomeric SMILES>
CN(C)CCC1=CNC2=C1C=C(C=C2)CCN3CCNS3(=O)=O

>  <InChI Std. ID>
InChI=1S/C16H24N4O2S/c1-19(2)8-6-14-12-17-16-4-3-13(11-15(14)16)5-9-20-10-7-18-23(20,21)22/h3-4,11-12,17-18H,5-10H2,1-2H3

>  <InChI Key>
MOHPWFHMJJUUSV-UHFFFAOYSA-N

