
 CHEMBL2159474

 43 45  0  0  0  0  0  0  0  0999 V2000
   -0.8162   -1.0547    0.2454 C   0  0  0  0  0
   -1.4272    0.3347    0.4123 C   0  0  0  0  0
   -0.3375    1.2903    0.1545 N   0  0  0  0  0
    0.8312    0.6312    0.7628 C   0  0  0  0  0
    0.6883   -0.8753    0.5041 C   0  0  0  0  0
    1.4391   -1.3685   -0.6745 N   0  0  0  0  0
    3.1212   -1.3977   -0.6937 S   0  0  0  0  0
    3.4814   -1.7749   -2.0425 O   0  0  0  0  0
    3.6335   -0.1846   -0.0990 O   0  0  0  0  0
    3.7158   -2.7315    0.3131 C   0  0  0  0  0
    4.3457   -3.9212   -0.0134 C   0  0  0  0  0
    4.6702   -4.6983    1.1377 C   0  0  0  0  0
    4.2730   -4.0625    2.2846 C   0  0  0  0  0
    3.5503   -2.5604    2.0098 S   0  0  0  0  0
    4.4488   -4.6392    3.8915 Cl  0  0  0  0  0
   -0.2022    1.5459   -1.2908 C   0  0  0  0  0
    0.9709    2.4465   -1.7147 C   0  0  0  0  0
    0.9133    2.5429   -3.1423 O   0  0  0  0  0
    1.5301    3.6226   -3.7162 C   0  0  0  0  0
    1.0116    4.0771   -4.9431 C   0  0  0  0  0
    1.6029    5.1747   -5.5820 C   0  0  0  0  0
    2.7125    5.8036   -5.0103 C   0  0  0  0  0
    3.2410    5.3356   -3.8080 C   0  0  0  0  0
    2.6557    4.2441   -3.1644 C   0  0  0  0  0
    1.0122    5.8097   -7.0787 Cl  0  0  0  0  0
   -0.3683    3.2777   -5.6340 Cl  0  0  0  0  0
   -1.2597   -1.7570    0.9597 H   0  0  0  0  0
   -1.0182   -1.4403   -0.7613 H   0  0  0  0  0
   -1.7682    0.4636    1.4474 H   0  0  0  0  0
   -2.3027    0.4883   -0.2283 H   0  0  0  0  0
    1.7753    1.0814    0.4660 H   0  0  0  0  0
    0.7648    0.7957    1.8475 H   0  0  0  0  0
    0.9692   -1.4543    1.3864 H   0  0  0  0  0
    1.1009   -1.0355   -1.5779 H   0  0  0  0  0
    4.5655   -4.2053   -1.0368 H   0  0  0  0  0
    5.1650   -5.6613    1.1174 H   0  0  0  0  0
   -1.1215    2.0414   -1.6327 H   0  0  0  0  0
   -0.1567    0.6181   -1.8725 H   0  0  0  0  0
    1.9315    1.9979   -1.4445 H   0  0  0  0  0
    0.8676    3.4299   -1.2402 H   0  0  0  0  0
    3.1739    6.6566   -5.5026 H   0  0  0  0  0
    4.1140    5.8185   -3.3744 H   0  0  0  0  0
    3.1052    3.8857   -2.2423 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  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  4  1  0  0  0
  3 16  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
  6  7  1  0  0  0
  6 34  1  0  0  0
  7 10  1  0  0  0
  7  9  2  0  0  0
  7  8  2  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 26  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 23 24  2  0  0  0
 23 42  1  0  0  0
 24 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2159474

>  <PubChem CID>
71458650

>  <Formula>
C16H17Cl3N2O3S2

>  <Molecular Weight>
455.793000

>  <IUPAC Name>
5-chloro-N-[1-[2-(2,3-dichlorophenoxy)ethyl]pyrrolidin-3-yl]thiophene-2-sulfonamide

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CC1NS(=O)(=O)C2=CC=C(S2)Cl)CCOC3=C(C(=CC=C3)Cl)Cl

>  <Isomeric SMILES>
C1CN(CC1NS(=O)(=O)C2=CC=C(S2)Cl)CCOC3=C(C(=CC=C3)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C16H17Cl3N2O3S2/c17-12-2-1-3-13(16(12)19)24-9-8-21-7-6-11(10-21)20-26(22,23)15-5-4-14(18)25-15/h1-5,11,20H,6-10H2

>  <InChI Key>
AFYGMVTVTLNALM-UHFFFAOYSA-N

