
 CHEMBL320412

 50 52  0  0  0  0  0  0  0  0999 V2000
    2.8940   -2.2880    2.8202 C   0  0  0  0  0
    3.9932   -1.4452    2.1698 C   0  0  0  0  0
    5.1034   -2.3436    1.5420 C   0  0  0  0  0
    5.2450   -1.9649    0.0965 N   0  0  0  0  0
    3.7389   -1.3843   -0.4132 S   0  0  0  0  0
    2.8162   -2.4890   -0.4946 O   0  0  0  0  0
    3.8688   -0.3870   -1.4415 O   0  0  0  0  0
    3.4220   -0.6260    1.0586 N   0  0  0  0  0
    6.3705   -1.0393   -0.1875 C   0  0  0  0  0
    7.7378   -1.5964    0.1626 C   0  0  0  0  0
    8.7375   -0.7279    0.6394 C   0  0  0  0  0
   10.0088   -1.2336    0.9836 C   0  0  0  0  0
   10.2434   -2.5994    0.8327 C   0  0  0  0  0
    9.2842   -3.4821    0.3271 C   0  0  0  0  0
    8.0365   -2.9538   -0.0182 C   0  0  0  0  0
   11.5298   -2.8384    1.2548 N   0  0  0  0  0
   12.1238   -1.6699    1.6473 C   0  0  0  0  0
   11.2146   -0.6429    1.4819 C   0  0  0  0  0
   11.4571    0.8098    1.7621 C   0  0  0  0  0
   11.0445    1.2061    3.1916 C   0  0  0  0  0
   11.2368    2.6152    3.5809 N   0  0  0  0  0
   12.6365    3.0282    3.5292 C   0  0  0  0  0
   10.3921    3.5302    2.8189 C   0  0  0  0  0
    4.5870   -0.4783    3.1972 C   0  0  0  0  0
    2.4281   -2.9715    2.1027 H   0  0  0  0  0
    2.0974   -1.6553    3.2276 H   0  0  0  0  0
    3.2977   -2.8926    3.6401 H   0  0  0  0  0
    4.8264   -3.4042    1.5775 H   0  0  0  0  0
    6.0442   -2.2452    2.0918 H   0  0  0  0  0
    2.4282   -0.4098    1.1326 H   0  0  0  0  0
    6.2099   -0.0974    0.3509 H   0  0  0  0  0
    6.3946   -0.8205   -1.2621 H   0  0  0  0  0
    8.5365    0.3341    0.7511 H   0  0  0  0  0
    9.4926   -4.5395    0.2012 H   0  0  0  0  0
    7.2787   -3.6247   -0.4217 H   0  0  0  0  0
   11.9695   -3.7481    1.2633 H   0  0  0  0  0
   13.1455   -1.6653    2.0035 H   0  0  0  0  0
   10.9077    1.4075    1.0256 H   0  0  0  0  0
   12.5215    1.0201    1.6027 H   0  0  0  0  0
   11.5917    0.5781    3.9079 H   0  0  0  0  0
    9.9884    0.9475    3.3479 H   0  0  0  0  0
   13.2643    2.3483    4.1156 H   0  0  0  0  0
   12.7554    4.0234    3.9722 H   0  0  0  0  0
   13.0278    3.0675    2.5069 H   0  0  0  0  0
    9.3385    3.2402    2.8970 H   0  0  0  0  0
   10.6630    3.5725    1.7587 H   0  0  0  0  0
   10.4670    4.5450    3.2261 H   0  0  0  0  0
    5.3723    0.1437    2.7534 H   0  0  0  0  0
    5.0244   -1.0208    4.0428 H   0  0  0  0  0
    3.8207    0.1990    3.5917 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  8  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  8  1  0  0  0
  5  7  2  0  0  0
  5  6  2  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 33  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 34  1  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 18  2  0  0  0
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 18 19  1  0  0  0
 19 20  1  0  0  0
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 20 21  1  0  0  0
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 21 23  1  0  0  0
 21 22  1  0  0  0
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 24 48  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL320412

>  <PubChem CID>
10337965

>  <Formula>
C17H26N4O2S

>  <Molecular Weight>
350.481000

>  <IUPAC Name>
2-[5-[(4,4-dimethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-1H-indol-3-yl]-N,N-dimethylethanamine

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1(CN(S(=O)(=O)N1)CC2=CC3=C(C=C2)NC=C3CCN(C)C)C

>  <Isomeric SMILES>
CC1(CN(S(=O)(=O)N1)CC2=CC3=C(C=C2)NC=C3CCN(C)C)C

>  <InChI Std. ID>
InChI=1S/C17H26N4O2S/c1-17(2)12-21(24(22,23)19-17)11-13-5-6-16-15(9-13)14(10-18-16)7-8-20(3)4/h5-6,9-10,18-19H,7-8,11-12H2,1-4H3

>  <InChI Key>
BOFZPIYNCDADLB-UHFFFAOYSA-N

