
 CHEMBL3667557

 45 47  0  0  0  0  0  0  0  0999 V2000
    3.4332    3.0687    3.0382 C   0  0  0  0  0
    4.8026    4.0617    3.6867 S   0  0  0  0  0
    6.1562    3.0252    3.1625 C   0  0  0  0  0
    6.7952    2.2030    4.0910 C   0  0  0  0  0
    7.8630    1.4017    3.6905 C   0  0  0  0  0
    8.2939    1.4225    2.3608 C   0  0  0  0  0
    7.6557    2.2359    1.4161 C   0  0  0  0  0
    6.5933    3.0446    1.8310 C   0  0  0  0  0
    8.1485    2.2121    0.0966 N   0  0  0  0  0
    7.5963    2.8111   -1.0244 C   0  0  0  0  0
    6.5174    3.3882   -1.0808 O   0  0  0  0  0
    8.5202    2.7784   -2.2444 C   0  0  0  0  0
    9.3751    4.0437   -2.2913 C   0  0  0  0  0
   10.7057    3.5640   -2.8267 C   0  0  0  0  0
   10.8677    2.2143   -2.1542 C   0  0  0  0  0
    9.4929    1.6212   -2.1445 N   0  0  0  0  0
    9.2846    0.4044   -3.3377 S   0  0  0  0  0
    9.3816    1.0471   -4.6306 O   0  0  0  0  0
   10.1513   -0.6974   -2.9803 O   0  0  0  0  0
    7.6046   -0.1195   -3.1004 C   0  0  0  0  0
    6.5972    0.3907   -3.9285 C   0  0  0  0  0
    5.2732    0.0025   -3.7226 C   0  0  0  0  0
    4.9701   -0.9131   -2.7152 C   0  0  0  0  0
    5.9814   -1.4535   -1.9179 C   0  0  0  0  0
    7.3076   -1.0589   -2.1099 C   0  0  0  0  0
    3.3358   -1.3833   -2.4571 Cl  0  0  0  0  0
    2.4896    3.5838    3.2365 H   0  0  0  0  0
    3.4075    2.0934    3.5323 H   0  0  0  0  0
    3.5307    2.9255    1.9587 H   0  0  0  0  0
    6.4670    2.1832    5.1277 H   0  0  0  0  0
    8.3591    0.7624    4.4166 H   0  0  0  0  0
    9.1310    0.7897    2.0775 H   0  0  0  0  0
    6.0980    3.7167    1.1373 H   0  0  0  0  0
    8.9680    1.6417   -0.0951 H   0  0  0  0  0
    7.9064    2.7120   -3.1464 H   0  0  0  0  0
    9.4979    4.4909   -1.2979 H   0  0  0  0  0
    8.9260    4.8046   -2.9387 H   0  0  0  0  0
   10.6544    3.4468   -3.9155 H   0  0  0  0  0
   11.5238    4.2510   -2.5951 H   0  0  0  0  0
   11.6059    1.5889   -2.6629 H   0  0  0  0  0
   11.1907    2.3307   -1.1131 H   0  0  0  0  0
    6.8286    1.0979   -4.7230 H   0  0  0  0  0
    4.4855    0.4178   -4.3466 H   0  0  0  0  0
    5.7405   -2.1799   -1.1458 H   0  0  0  0  0
    8.0946   -1.4843   -1.4911 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 17 20  1  0  0  0
 17 19  2  0  0  0
 17 18  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 22 23  2  0  0  0
 22 43  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 44  1  0  0  0
 25 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3667557

>  <PubChem CID>
32728568

>  <Formula>
C18H19ClN2O3S2

>  <Molecular Weight>
410.931000

>  <IUPAC Name>
(2S)-1-(4-chlorophenyl)sulfonyl-N-(3-methylsulfanylphenyl)pyrrolidine-2-carboxamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CSC1=CC=CC(=C1)NC(=O)C2CCCN2S(=O)(=O)C3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
CSC1=CC=CC(=C1)NC(=O)[C@@H]2CCCN2S(=O)(=O)C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C18H19ClN2O3S2/c1-25-15-5-2-4-14(12-15)20-18(22)17-6-3-11-21(17)26(23,24)16-9-7-13(19)8-10-16/h2,4-5,7-10,12,17H,3,6,11H2,1H3,(H,20,22)/t17-/m0/s1

>  <InChI Key>
AANHDAUXXNPJHE-KRWDZBQOSA-N

