
 CHEMBL289306

 77 80  0  0  0  0  0  0  0  0999 V2000
   10.8983    8.8623   -1.3889 C   0  0  0  0  0
    9.4379    8.6137   -1.0454 C   0  0  0  0  0
    8.8725    7.4380   -1.8398 C   0  0  0  0  0
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    6.7031    6.0994   -3.4654 O   0  0  0  0  0
    6.5443    4.7623   -1.6636 N   0  0  0  0  0
    6.8909    4.1695   -0.1580 S   0  0  0  0  0
    6.4586    5.1384    0.8223 O   0  0  0  0  0
    6.4054    2.8062   -0.1325 O   0  0  0  0  0
    8.6564    4.0070    0.0274 C   0  0  0  0  0
    9.5223    4.0998    1.1070 C   0  0  0  0  0
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    9.4989    3.6300   -1.4173 S   0  0  0  0  0
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    4.8092    7.9876    5.7228 N   0  0  0  0  0
    5.8901    8.7777    6.0213 C   0  0  0  0  0
    6.9963    7.9971    6.3207 C   0  0  0  0  0
    8.2252    8.4129    6.6856 N   0  0  0  0  0
    8.3366    9.7629    6.7288 C   0  0  0  0  0
    7.2969   10.6534    6.4353 C   0  0  0  0  0
    6.0260   10.1741    6.0714 C   0  0  0  0  0
    4.9209   11.1165    5.7112 C   0  0  0  0  0
    9.6648   10.3026    7.1787 C   0  0  0  0  0
    4.3593    5.5407    5.6388 C   0  0  0  0  0
    4.1365    5.2189    4.1711 C   0  0  0  0  0
   11.2806    9.7180   -0.8238 H   0  0  0  0  0
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   11.5123    7.9903   -1.1408 H   0  0  0  0  0
    8.8564    9.5183   -1.2572 H   0  0  0  0  0
    9.3526    8.4149    0.0294 H   0  0  0  0  0
    9.5004    6.5586   -1.6748 H   0  0  0  0  0
    8.9243    7.6575   -2.9134 H   0  0  0  0  0
    6.7960    8.0022   -1.6346 H   0  0  0  0  0
    7.3745    6.9425   -0.3675 H   0  0  0  0  0
    6.2019    4.0497   -2.3030 H   0  0  0  0  0
   11.7398    4.1114    1.3565 H   0  0  0  0  0
   12.9861    4.5101   -1.0171 H   0  0  0  0  0
   12.0753    4.2530   -2.4873 H   0  0  0  0  0
   13.1255    2.0057   -0.6671 H   0  0  0  0  0
   11.8338    1.9068   -3.4473 H   0  0  0  0  0
   11.2194    1.1677   -1.9547 H   0  0  0  0  0
   12.6926    0.5533   -2.6956 H   0  0  0  0  0
   14.2189    3.0849   -3.3229 H   0  0  0  0  0
   14.8440    1.6811   -2.4406 H   0  0  0  0  0
   14.9652    3.2957   -1.7294 H   0  0  0  0  0
    7.7809    2.6538    2.6333 H   0  0  0  0  0
    6.8929    3.2714    4.8300 H   0  0  0  0  0
    9.3581    6.8175    4.8269 H   0  0  0  0  0
   10.2277    6.2126    2.6222 H   0  0  0  0  0
    8.2286    5.7851    7.0212 H   0  0  0  0  0
    6.8478    4.7382    6.7651 H   0  0  0  0  0
    7.4712   11.7248    6.4940 H   0  0  0  0  0
    5.0359   12.0753    6.2269 H   0  0  0  0  0
    3.9487   10.7016    5.9955 H   0  0  0  0  0
    4.9241   11.2968    4.6316 H   0  0  0  0  0
    9.8974   11.2474    6.6773 H   0  0  0  0  0
   10.4655    9.5939    6.9438 H   0  0  0  0  0
    9.6489   10.4667    8.2606 H   0  0  0  0  0
    3.3878    5.7490    6.1047 H   0  0  0  0  0
    4.7605    4.6642    6.1552 H   0  0  0  0  0
    3.6561    6.0538    3.6502 H   0  0  0  0  0
    3.4901    4.3408    4.0725 H   0  0  0  0  0
    5.0778    5.0060    3.6577 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL289306

>  <PubChem CID>
11180576

>  <Formula>
C30H38N4O3S2

>  <Molecular Weight>
566.779000

>  <IUPAC Name>
N-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylpentanamide

>  <XlogP>
7.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC(=O)NS(=O)(=O)C1=C(C=C(S1)CC(C)C)C2=CC=C(C=C2)CN3C(=NC4=C3N=C(C=C4C)C)CC

>  <Isomeric SMILES>
CCCCC(=O)NS(=O)(=O)C1=C(C=C(S1)CC(C)C)C2=CC=C(C=C2)CN3C(=NC4=C3N=C(C=C4C)C)CC

>  <InChI Std. ID>
InChI=1S/C30H38N4O3S2/c1-7-9-10-27(35)33-39(36,37)30-25(17-24(38-30)15-19(3)4)23-13-11-22(12-14-23)18-34-26(8-2)32-28-20(5)16-21(6)31-29(28)34/h11-14,16-17,19H,7-10,15,18H2,1-6H3,(H,33,35)

>  <InChI Key>
DQLIRQNFEHXWNL-UHFFFAOYSA-N

