
 CHEMBL319223

 44 46  0  0  0  0  0  0  0  0999 V2000
    2.9885   -1.0590   -3.2426 C   0  0  0  0  0
    2.9401   -1.1633   -1.7793 N   0  0  0  0  0
    1.8999   -2.0816   -1.2594 C   0  0  0  0  0
    2.2015   -2.2392    0.2446 C   0  0  0  0  0
    3.6520   -1.9768    0.4459 N   0  0  0  0  0
    4.4031   -1.6445   -1.0428 S   0  0  0  0  0
    4.7920   -2.8893   -1.6669 O   0  0  0  0  0
    5.2872   -0.5112   -0.9394 O   0  0  0  0  0
    4.3999   -2.7972    1.3498 C   0  0  0  0  0
    5.2610   -2.1608    2.2514 C   0  0  0  0  0
    6.0458   -2.9367    3.1305 C   0  0  0  0  0
    5.9558   -4.3266    3.0524 C   0  0  0  0  0
    5.1331   -4.9827    2.1308 C   0  0  0  0  0
    4.3654   -4.1906    1.2713 C   0  0  0  0  0
    6.8069   -4.8418    4.0018 N   0  0  0  0  0
    7.4343   -3.8293    4.6745 C   0  0  0  0  0
    6.9951   -2.6261    4.1575 C   0  0  0  0  0
    7.4368   -1.2591    4.5879 C   0  0  0  0  0
    8.6124   -0.7423    3.7390 C   0  0  0  0  0
    9.1213    0.5794    4.1640 N   0  0  0  0  0
   10.3688    0.8770    3.4527 C   0  0  0  0  0
    8.1466    1.6421    3.9039 C   0  0  0  0  0
    3.7447   -0.3288   -3.5450 H   0  0  0  0  0
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    5.0993   -6.0654    2.0680 H   0  0  0  0  0
    3.7517   -4.6843    0.5228 H   0  0  0  0  0
    6.9491   -5.8280    4.1699 H   0  0  0  0  0
    8.1467   -4.0473    5.4594 H   0  0  0  0  0
    7.7306   -1.2886    5.6450 H   0  0  0  0  0
    6.5790   -0.5807    4.5203 H   0  0  0  0  0
    8.3311   -0.7234    2.6771 H   0  0  0  0  0
    9.4266   -1.4749    3.8289 H   0  0  0  0  0
   11.1318    0.1243    3.6807 H   0  0  0  0  0
   10.7774    1.8408    3.7772 H   0  0  0  0  0
   10.2283    0.9098    2.3661 H   0  0  0  0  0
    7.2527    1.5188    4.5227 H   0  0  0  0  0
    7.8418    1.6764    2.8517 H   0  0  0  0  0
    8.5632    2.6201    4.1714 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  3  4  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  9  1  0  0  0
  6  8  2  0  0  0
  6  7  2  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
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 10 30  1  0  0  0
 11 17  1  0  0  0
 11 12  2  0  0  0
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 22 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL319223

>  <PubChem CID>
10245588

>  <Formula>
C15H22N4O2S

>  <Molecular Weight>
322.427000

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

>  <XlogP>
1.200

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C15H22N4O2S/c1-17(2)7-6-12-11-16-15-5-4-13(10-14(12)15)19-9-8-18(3)22(19,20)21/h4-5,10-11,16H,6-9H2,1-3H3

>  <InChI Key>
JHUMJKIZFLOPBI-UHFFFAOYSA-N

