
 CHEMBL2326628

 53 56  0  0  0  0  0  0  0  0999 V2000
    2.1737    5.8343    3.3542 C   0  0  0  0  0
    3.0500    4.6148    3.2563 C   0  0  0  0  0
    2.5888    3.4786    3.2897 O   0  0  0  0  0
    4.3862    4.8864    3.1085 N   0  0  0  0  0
    5.3719    3.8255    3.1476 C   0  0  0  0  0
    6.6441    4.2486    2.4542 C   0  0  0  0  0
    7.6043    4.8384    3.2080 N   0  0  0  0  0
    8.7342    5.2271    2.5779 C   0  0  0  0  0
    8.9457    5.0883    1.2162 C   0  0  0  0  0
    7.9360    4.5207    0.4352 C   0  0  0  0  0
    6.7676    4.0916    1.0744 C   0  0  0  0  0
    8.1252    4.3374   -1.0499 C   0  0  0  0  0
    8.7275    3.0446   -1.3469 N   0  0  0  0  0
    8.0614    1.8674   -1.6025 C   0  0  0  0  0
    9.0609    0.9047   -1.7208 C   0  0  0  0  0
    8.7095   -0.4443   -1.9396 C   0  0  0  0  0
    7.3471   -0.7708   -2.0162 C   0  0  0  0  0
    6.3638    0.2142   -1.9188 C   0  0  0  0  0
    6.7004    1.5539   -1.7163 C   0  0  0  0  0
    9.7197   -1.3694   -2.0163 O   0  0  0  0  0
    9.4492   -2.4804   -2.8694 C   0  0  0  0  0
   10.2742    1.6316   -1.5922 C   0  0  0  0  0
   10.0736    2.9235   -1.3401 N   0  0  0  0  0
   11.5586    1.0844   -1.6255 N   0  0  0  0  0
   12.3114    1.0811   -3.1491 S   0  0  0  0  0
   12.2264   -0.2831   -3.6354 O   0  0  0  0  0
   11.9022    2.2134   -3.9472 O   0  0  0  0  0
   14.0476    1.3287   -2.8446 C   0  0  0  0  0
   14.7770    1.5659   -1.6924 C   0  0  0  0  0
   16.1773    1.6722   -1.9531 C   0  0  0  0  0
   16.4412    1.5213   -3.2899 C   0  0  0  0  0
   15.0604    1.2556   -4.2280 S   0  0  0  0  0
   17.9848    1.5768   -4.0407 Cl  0  0  0  0  0
    2.7556    6.7590    3.3105 H   0  0  0  0  0
    1.6320    5.8084    4.3036 H   0  0  0  0  0
    1.4637    5.8308    2.5228 H   0  0  0  0  0
    4.7282    5.8228    3.2820 H   0  0  0  0  0
    4.9697    2.9129    2.6930 H   0  0  0  0  0
    5.5749    3.6026    4.2016 H   0  0  0  0  0
    9.4946    5.6659    3.2182 H   0  0  0  0  0
    9.8857    5.4086    0.7768 H   0  0  0  0  0
    5.9565    3.6357    0.5141 H   0  0  0  0  0
    8.7730    5.1167   -1.4675 H   0  0  0  0  0
    7.1671    4.4038   -1.5783 H   0  0  0  0  0
    7.0253   -1.8004   -2.1430 H   0  0  0  0  0
    5.3152   -0.0687   -1.9915 H   0  0  0  0  0
    5.9243    2.3083   -1.6399 H   0  0  0  0  0
   10.3975   -2.9854   -3.0770 H   0  0  0  0  0
    9.0199   -2.1638   -3.8269 H   0  0  0  0  0
    8.7935   -3.1992   -2.3666 H   0  0  0  0  0
   11.5156    0.0932   -1.3725 H   0  0  0  0  0
   14.3237    1.6543   -0.7120 H   0  0  0  0  0
   16.9376    1.8495   -1.2028 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 23  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 22  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 19  2  0  0  0
 18 46  1  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 25 28  1  0  0  0
 25 27  2  0  0  0
 25 26  2  0  0  0
 28 29  2  0  0  0
 28 32  1  0  0  0
 29 30  1  0  0  0
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 31 32  1  0  0  0
 31 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2326628

>  <PubChem CID>
71584536

>  <Formula>
C21H20ClN5O4S2

>  <Molecular Weight>
505.992000

>  <IUPAC Name>
N-[[4-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]pyridin-2-yl]methyl]acetamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(=O)NCC1=NC=CC(=C1)CN2C3=C(C(=CC=C3)OC)C(=N2)NS(=O)(=O)C4=CC=C(S4)Cl

>  <Isomeric SMILES>
CC(=O)NCC1=NC=CC(=C1)CN2C3=C(C(=CC=C3)OC)C(=N2)NS(=O)(=O)C4=CC=C(S4)Cl

>  <InChI Std. ID>
InChI=1S/C21H20ClN5O4S2/c1-13(28)24-11-15-10-14(8-9-23-15)12-27-16-4-3-5-17(31-2)20(16)21(25-27)26-33(29,30)19-7-6-18(22)32-19/h3-10H,11-12H2,1-2H3,(H,24,28)(H,25,26)

>  <InChI Key>
DBTWCVNYWAJUND-UHFFFAOYSA-N

