
 CHEMBL64209

 49 52  0  0  0  0  0  0  0  0999 V2000
    2.7947   -0.3458    1.3775 C   0  0  0  0  0
    2.3462    0.5814    0.2560 C   0  0  0  0  0
    0.8227    0.6863    0.2280 C   0  0  0  0  0
    3.0628    2.2227    0.3871 S   0  0  0  0  0
    2.7824    2.9318   -0.8514 O   0  0  0  0  0
    2.7093    2.8067    1.6644 O   0  0  0  0  0
    4.7687    2.0710    0.3903 N   0  0  0  0  0
    5.4938    1.9868   -0.7743 C   0  0  0  0  0
    6.8050    1.7001   -0.4441 C   0  0  0  0  0
    6.8441    1.5656    0.9879 C   0  0  0  0  0
    7.8824    1.2747    1.9018 C   0  0  0  0  0
    7.6245    1.2540    3.2742 C   0  0  0  0  0
    6.3475    1.5153    3.7513 C   0  0  0  0  0
    5.2958    1.7949    2.8738 C   0  0  0  0  0
    5.5583    1.8178    1.4909 C   0  0  0  0  0
    7.9402    1.5599   -1.3663 C   0  0  0  0  0
    8.9144    0.8797   -1.0423 O   0  0  0  0  0
    7.9047    2.3226   -2.7040 C   0  0  0  0  0
    9.3325    2.6183   -3.1618 C   0  0  0  0  0
    9.1699    2.9736   -4.9227 S   0  0  0  0  0
    7.5803    2.1083   -5.0658 C   0  0  0  0  0
    7.2569    1.5175   -3.7613 N   0  0  0  0  0
    6.4602    2.9664   -5.6096 C   0  0  0  0  0
    5.5004    2.3823   -6.4367 C   0  0  0  0  0
    4.4471    3.0372   -6.9776 N   0  0  0  0  0
    4.3376    4.3506   -6.6917 C   0  0  0  0  0
    5.2217    5.0317   -5.8747 C   0  0  0  0  0
    6.2871    4.3263   -5.3185 C   0  0  0  0  0
    3.8671   -0.5516    1.3136 H   0  0  0  0  0
    2.2771   -1.3093    1.3162 H   0  0  0  0  0
    2.5902    0.0840    2.3634 H   0  0  0  0  0
    2.6877    0.1773   -0.7039 H   0  0  0  0  0
    0.4358    1.1114    1.1606 H   0  0  0  0  0
    0.3653   -0.2987    0.0881 H   0  0  0  0  0
    0.4879    1.3297   -0.5925 H   0  0  0  0  0
    5.0133    2.1481   -1.7309 H   0  0  0  0  0
    8.8897    1.0716    1.5433 H   0  0  0  0  0
    8.4325    1.0403    3.9701 H   0  0  0  0  0
    6.1627    1.5111    4.8237 H   0  0  0  0  0
    4.3115    2.0112    3.2802 H   0  0  0  0  0
    7.3650    3.2675   -2.5562 H   0  0  0  0  0
   10.0119    1.7683   -3.0447 H   0  0  0  0  0
    9.7554    3.4772   -2.6319 H   0  0  0  0  0
    7.7541    1.2860   -5.7693 H   0  0  0  0  0
    6.2482    1.4869   -3.6361 H   0  0  0  0  0
    5.5498    1.3280   -6.7005 H   0  0  0  0  0
    3.4945    4.8582   -7.1518 H   0  0  0  0  0
    5.0893    6.0903   -5.6791 H   0  0  0  0  0
    6.9855    4.8588   -4.6782 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  7  1  0  0  0
  4  6  2  0  0  0
  4  5  2  0  0  0
  7 15  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 16  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 14 40  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
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 21 23  1  0  0  0
 21 44  1  0  0  0
 22 45  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
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 27 28  2  0  0  0
 27 48  1  0  0  0
 28 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL64209

>  <PubChem CID>
10364545

>  <Formula>
C20H21N3O3S2

>  <Molecular Weight>
415.526000

>  <IUPAC Name>
(1-propan-2-ylsulfonylindol-3-yl)-[(4R)-2-pyridin-3-yl-1,3-thiazolidin-4-yl]methanone

>  <XlogP>
2.800

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)S(=O)(=O)N1C=C(C2=CC=CC=C21)C(=O)C3CSC(N3)C4=CN=CC=C4

>  <Isomeric SMILES>
CC(C)S(=O)(=O)N1C=C(C2=CC=CC=C21)C(=O)[C@@H]3CSC(N3)C4=CN=CC=C4

>  <InChI Std. ID>
InChI=1S/C20H21N3O3S2/c1-13(2)28(25,26)23-11-16(15-7-3-4-8-18(15)23)19(24)17-12-27-20(22-17)14-6-5-9-21-10-14/h3-11,13,17,20,22H,12H2,1-2H3/t17-,20?/m0/s1

>  <InChI Key>
AXBLTMLEOPOZQK-DIMJTDRSSA-N

