
 CHEMBL318571

 53 55  0  0  0  0  0  0  0  0999 V2000
   -0.0771    6.7374    0.4437 C   0  0  0  0  0
    0.7606    5.5682   -0.0853 C   0  0  0  0  0
    1.2929    5.9436   -1.4700 C   0  0  0  0  0
    1.8884    5.2702    0.8509 N   0  0  0  0  0
    1.4927    4.9989    2.2559 C   0  0  0  0  0
    2.7794    4.5181    2.9345 C   0  0  0  0  0
    3.4721    3.6467    1.9548 N   0  0  0  0  0
    2.9272    3.9856    0.3884 S   0  0  0  0  0
    2.1033    2.8774   -0.0340 O   0  0  0  0  0
    3.9978    4.5232   -0.4133 O   0  0  0  0  0
    4.9369    3.5670    2.1059 C   0  0  0  0  0
    5.3500    3.0674    3.4751 C   0  0  0  0  0
    5.8006    3.9764    4.4499 C   0  0  0  0  0
    6.1153    3.5221    5.7467 C   0  0  0  0  0
    5.9898    2.1622    6.0239 C   0  0  0  0  0
    5.5530    1.2326    5.0735 C   0  0  0  0  0
    5.2256    1.7111    3.8001 C   0  0  0  0  0
    6.3606    1.9829    7.3362 N   0  0  0  0  0
    6.6919    3.1840    7.9037 C   0  0  0  0  0
    6.5477    4.1704    6.9479 C   0  0  0  0  0
    6.7794    5.6400    7.1364 C   0  0  0  0  0
    5.4698    6.3847    7.4573 C   0  0  0  0  0
    5.6406    7.8344    7.6854 N   0  0  0  0  0
    6.0209    8.5396    6.4596 C   0  0  0  0  0
    4.3974    8.4033    8.2147 C   0  0  0  0  0
   -0.5980    6.4693    1.3684 H   0  0  0  0  0
   -0.8452    7.0285   -0.2808 H   0  0  0  0  0
    0.5473    7.6132    0.6515 H   0  0  0  0  0
    0.1102    4.6892   -0.1686 H   0  0  0  0  0
    2.0191    6.7618   -1.4080 H   0  0  0  0  0
    0.4774    6.2615   -2.1290 H   0  0  0  0  0
    1.7834    5.0962   -1.9584 H   0  0  0  0  0
    0.7130    4.2303    2.2926 H   0  0  0  0  0
    1.1349    5.9031    2.7555 H   0  0  0  0  0
    3.4065    5.3830    3.1812 H   0  0  0  0  0
    2.5464    3.9692    3.8513 H   0  0  0  0  0
    5.3916    4.5473    1.9172 H   0  0  0  0  0
    5.3452    2.8734    1.3599 H   0  0  0  0  0
    5.8918    5.0333    4.2156 H   0  0  0  0  0
    5.4545    0.1786    5.3123 H   0  0  0  0  0
    4.8572    1.0091    3.0532 H   0  0  0  0  0
    6.3730    1.0909    7.8109 H   0  0  0  0  0
    6.9972    3.2376    8.9404 H   0  0  0  0  0
    7.2400    6.0366    6.2247 H   0  0  0  0  0
    7.5016    5.7966    7.9475 H   0  0  0  0  0
    5.0547    5.9333    8.3693 H   0  0  0  0  0
    4.7306    6.2080    6.6638 H   0  0  0  0  0
    7.0118    8.2291    6.1148 H   0  0  0  0  0
    6.0909    9.6183    6.6416 H   0  0  0  0  0
    5.3017    8.3763    5.6487 H   0  0  0  0  0
    4.1279    7.9269    9.1640 H   0  0  0  0  0
    3.5593    8.2849    7.5180 H   0  0  0  0  0
    4.5213    9.4710    8.4276 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 20  1  0  0  0
 14 15  2  0  0  0
 15 18  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 40  1  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
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 19 20  2  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 24 48  1  0  0  0
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 24 50  1  0  0  0
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 25 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL318571

>  <PubChem CID>
9998879

>  <Formula>
C18H28N4O2S

>  <Molecular Weight>
364.508000

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

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)N1CCN(S1(=O)=O)CC2=CC3=C(C=C2)NC=C3CCN(C)C

>  <Isomeric SMILES>
CC(C)N1CCN(S1(=O)=O)CC2=CC3=C(C=C2)NC=C3CCN(C)C

>  <InChI Std. ID>
InChI=1S/C18H28N4O2S/c1-14(2)22-10-9-21(25(22,23)24)13-15-5-6-18-17(11-15)16(12-19-18)7-8-20(3)4/h5-6,11-12,14,19H,7-10,13H2,1-4H3

>  <InChI Key>
HEFIDNYHXDTDFP-UHFFFAOYSA-N

