
 CHEMBL103371

 50 52  0  0  0  0  0  0  0  0999 V2000
    2.3891   -2.5905    6.7517 C   0  0  0  0  0
    2.9479   -2.9505    5.4418 N   0  0  0  0  0
    1.9911   -2.8527    4.3212 C   0  0  0  0  0
    2.8518   -3.0719    3.0670 C   0  0  0  0  0
    4.2101   -2.5009    3.3369 N   0  0  0  0  0
    4.3203   -2.0542    4.9792 S   0  0  0  0  0
    3.9676   -0.6575    5.0766 O   0  0  0  0  0
    5.4858   -2.6200    5.6072 O   0  0  0  0  0
    5.3368   -3.3233    2.8233 C   0  0  0  0  0
    5.3333   -3.3288    1.2898 C   0  0  0  0  0
    6.5231   -4.0579    0.7150 C   0  0  0  0  0
    7.6352   -3.3320    0.2531 C   0  0  0  0  0
    8.7469   -4.0116   -0.2889 C   0  0  0  0  0
    8.7135   -5.4037   -0.3412 C   0  0  0  0  0
    7.6258   -6.1527    0.1200 C   0  0  0  0  0
    6.5332   -5.4558    0.6471 C   0  0  0  0  0
    9.8993   -5.8151   -0.9035 N   0  0  0  0  0
   10.6794   -4.7332   -1.2106 C   0  0  0  0  0
    9.9989   -3.5892   -0.8423 C   0  0  0  0  0
   10.4799   -2.1766   -0.9919 C   0  0  0  0  0
   11.1852   -1.6729    0.2800 C   0  0  0  0  0
   11.6763   -0.2817    0.1832 N   0  0  0  0  0
   10.5720    0.6794    0.1233 C   0  0  0  0  0
   12.5247    0.0216    1.3405 C   0  0  0  0  0
    3.1519   -2.6859    7.5299 H   0  0  0  0  0
    1.5749   -3.2780    7.0018 H   0  0  0  0  0
    1.9909   -1.5715    6.7531 H   0  0  0  0  0
    1.5141   -1.8660    4.3026 H   0  0  0  0  0
    1.2135   -3.6183    4.3967 H   0  0  0  0  0
    2.9274   -4.1477    2.8697 H   0  0  0  0  0
    2.4020   -2.5853    2.1968 H   0  0  0  0  0
    5.2746   -4.3428    3.2217 H   0  0  0  0  0
    6.2835   -2.8853    3.1621 H   0  0  0  0  0
    5.3145   -2.2970    0.9149 H   0  0  0  0  0
    4.4174   -3.7945    0.9048 H   0  0  0  0  0
    7.6442   -2.2466    0.3048 H   0  0  0  0  0
    7.6217   -7.2366    0.0704 H   0  0  0  0  0
    5.6776   -6.0256    1.0055 H   0  0  0  0  0
   10.1517   -6.7797   -1.0660 H   0  0  0  0  0
   11.6527   -4.8664   -1.6644 H   0  0  0  0  0
    9.6188   -1.5455   -1.2378 H   0  0  0  0  0
   11.1676   -2.1128   -1.8450 H   0  0  0  0  0
   12.0435   -2.3356    0.4588 H   0  0  0  0  0
   10.5232   -1.7857    1.1494 H   0  0  0  0  0
   10.0020    0.5699   -0.8042 H   0  0  0  0  0
   10.9543    1.7068    0.1198 H   0  0  0  0  0
    9.8848    0.5738    0.9706 H   0  0  0  0  0
   13.3903   -0.6497    1.3707 H   0  0  0  0  0
   11.9809   -0.0713    2.2877 H   0  0  0  0  0
   12.9240    1.0397    1.2700 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  6  1  0  0  0
  2  3  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 30  1  0  0  0
  4 31  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 32  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 19  1  0  0  0
 13 14  2  0  0  0
 14 17  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 37  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 23 45  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 24 48  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL103371

>  <PubChem CID>
10315894

>  <Formula>
C17H26N4O2S

>  <Molecular Weight>
350.481000

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

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CCN(S1(=O)=O)CCC2=CC3=C(C=C2)NC=C3CCN(C)C

>  <Isomeric SMILES>
CN1CCN(S1(=O)=O)CCC2=CC3=C(C=C2)NC=C3CCN(C)C

>  <InChI Std. ID>
InChI=1S/C17H26N4O2S/c1-19(2)8-7-15-13-18-17-5-4-14(12-16(15)17)6-9-21-11-10-20(3)24(21,22)23/h4-5,12-13,18H,6-11H2,1-3H3

>  <InChI Key>
CAYIRJBJYNSWEQ-UHFFFAOYSA-N

