
 CHEMBL321963

 53 55  0  0  0  0  0  0  0  0999 V2000
    0.9063   -1.7370    6.0416 C   0  0  0  0  0
    0.9294   -0.2187    6.1172 C   0  0  0  0  0
    2.0967    0.3303    5.3900 N   0  0  0  0  0
    2.0783    0.1410    3.9216 C   0  0  0  0  0
    3.2528    0.9897    3.4124 C   0  0  0  0  0
    3.3661    2.1907    4.2937 N   0  0  0  0  0
    2.3388    2.0044    5.6399 S   0  0  0  0  0
    1.0905    2.6632    5.3291 O   0  0  0  0  0
    3.0456    2.1975    6.8793 O   0  0  0  0  0
    4.7593    2.6007    4.6092 C   0  0  0  0  0
    5.4808    3.0682    3.3392 C   0  0  0  0  0
    6.8628    3.6015    3.6277 C   0  0  0  0  0
    7.0801    4.9888    3.6944 C   0  0  0  0  0
    8.3719    5.4893    3.9616 C   0  0  0  0  0
    9.4081    4.5796    4.1647 C   0  0  0  0  0
    9.2201    3.1944    4.1134 C   0  0  0  0  0
    7.9313    2.7231    3.8411 C   0  0  0  0  0
   10.5473    5.3119    4.4039 N   0  0  0  0  0
   10.2690    6.6511    4.3575 C   0  0  0  0  0
    8.9236    6.8055    4.0861 C   0  0  0  0  0
    8.1832    8.1023    3.9503 C   0  0  0  0  0
    7.5327    8.5329    5.2773 C   0  0  0  0  0
    6.8012    9.8153    5.1999 N   0  0  0  0  0
    5.6052    9.7079    4.3608 C   0  0  0  0  0
    6.4149   10.2426    6.5485 C   0  0  0  0  0
    0.1114   -2.1348    6.6798 H   0  0  0  0  0
    1.8590   -2.1649    6.3692 H   0  0  0  0  0
    0.7140   -2.0818    5.0208 H   0  0  0  0  0
    1.0008    0.0705    7.1722 H   0  0  0  0  0
   -0.0047    0.1857    5.7123 H   0  0  0  0  0
    1.1278    0.4845    3.4981 H   0  0  0  0  0
    2.2292   -0.9076    3.6496 H   0  0  0  0  0
    4.1729    0.3953    3.4669 H   0  0  0  0  0
    3.0906    1.2931    2.3739 H   0  0  0  0  0
    5.2981    1.7731    5.0853 H   0  0  0  0  0
    4.7319    3.4387    5.3172 H   0  0  0  0  0
    4.8831    3.8383    2.8341 H   0  0  0  0  0
    5.5677    2.2470    2.6168 H   0  0  0  0  0
    6.2591    5.6831    3.5362 H   0  0  0  0  0
   10.0413    2.5040    4.2759 H   0  0  0  0  0
    7.7709    1.6475    3.7944 H   0  0  0  0  0
   11.4571    4.9123    4.5861 H   0  0  0  0  0
   11.0493    7.3824    4.5225 H   0  0  0  0  0
    7.4282    7.9861    3.1648 H   0  0  0  0  0
    8.8736    8.8835    3.6072 H   0  0  0  0  0
    8.3395    8.6346    6.0165 H   0  0  0  0  0
    6.8727    7.7375    5.6494 H   0  0  0  0  0
    5.8708    9.5294    3.3144 H   0  0  0  0  0
    5.0415   10.6480    4.3700 H   0  0  0  0  0
    4.9365    8.9056    4.6936 H   0  0  0  0  0
    7.3012   10.3843    7.1772 H   0  0  0  0  0
    5.7546    9.5179    7.0389 H   0  0  0  0  0
    5.9009   11.2100    6.5144 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  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  7  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  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 10  1  0  0  0
  7  9  2  0  0  0
  7  8  2  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  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
 18 42  1  0  0  0
 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
 24 49  1  0  0  0
 24 50  1  0  0  0
 25 51  1  0  0  0
 25 52  1  0  0  0
 25 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL321963

>  <PubChem CID>
10021702

>  <Formula>
C18H28N4O2S

>  <Molecular Weight>
364.508000

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

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN1CCN(S1(=O)=O)CCC2=CC3=C(C=C2)NC=C3CCN(C)C

>  <Isomeric SMILES>
CCN1CCN(S1(=O)=O)CCC2=CC3=C(C=C2)NC=C3CCN(C)C

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

>  <InChI Key>
MWQAQKCJKACPMW-UHFFFAOYSA-N

