
 CHEMBL68638

 75 79  0  0  0  0  0  0  0  0999 V2000
   -2.1199    2.6676   -2.1190 C   0  0  0  0  0
   -1.0913    3.6816   -1.6499 C   0  0  0  0  0
    0.3082    3.1956   -1.8428 C   0  0  0  0  0
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    0.7828    2.4217    0.5430 C   0  0  0  0  0
    0.2338    1.0256    0.7238 C   0  0  0  0  0
    1.0801   -0.0852    0.6103 C   0  0  0  0  0
    0.5706   -1.3817    0.6918 C   0  0  0  0  0
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    5.8105    1.4281   -0.9469 C   0  0  0  0  0
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   -1.2851    3.9530   -0.6085 H   0  0  0  0  0
   -1.2166    4.6041   -2.2307 H   0  0  0  0  0
    0.0721    3.1812    0.8820 H   0  0  0  0  0
    1.6846    2.5539    1.1525 H   0  0  0  0  0
    2.1451    0.0484    0.4284 H   0  0  0  0  0
    1.2546   -2.2189    0.5732 H   0  0  0  0  0
   -2.7018   -0.6322    1.2349 H   0  0  0  0  0
   -1.8128    1.6437    1.0799 H   0  0  0  0  0
   -0.2957   -3.3927    2.7990 H   0  0  0  0  0
   -1.1066   -5.7042    3.0106 H   0  0  0  0  0
   -2.6240   -6.6597    1.2976 H   0  0  0  0  0
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   -0.1985   -6.1560   -3.5246 H   0  0  0  0  0
   -0.2984   -5.4184   -1.9356 H   0  0  0  0  0
    1.9350   -4.9068   -3.9831 H   0  0  0  0  0
    1.5879   -4.0066   -1.0756 H   0  0  0  0  0
    1.9344   -2.9728   -2.4741 H   0  0  0  0  0
    4.1582   -3.7638   -2.6493 H   0  0  0  0  0
    3.9443   -3.9350   -0.9044 H   0  0  0  0  0
    4.4192   -6.0115   -2.8502 H   0  0  0  0  0
    4.0890   -6.2646   -1.1344 H   0  0  0  0  0
    2.3588   -7.1326   -3.1133 H   0  0  0  0  0
    1.8222   -6.6752   -1.4893 H   0  0  0  0  0
    5.3876    1.9399   -3.5597 H   0  0  0  0  0
    4.2238    3.1942   -5.4301 H   0  0  0  0  0
    2.4876    3.5094   -5.3295 H   0  0  0  0  0
    3.0683    1.8471   -5.5715 H   0  0  0  0  0
    6.2340    0.5762   -1.4877 H   0  0  0  0  0
    5.6441    1.1208    0.0907 H   0  0  0  0  0
    6.5311    2.2518   -0.9500 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>
CHEMBL68638

>  <PubChem CID>
44309719

>  <Formula>
C31H36N4O3S

>  <Molecular Weight>
544.714000

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

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4S(=O)(=O)NC(=O)CCC5CCCC5)N=C(C=C2C)C

>  <Isomeric SMILES>
CCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4S(=O)(=O)NC(=O)CCC5CCCC5)N=C(C=C2C)C

>  <InChI Std. ID>
InChI=1S/C31H36N4O3S/c1-4-28-33-30-21(2)19-22(3)32-31(30)35(28)20-24-13-16-25(17-14-24)26-11-7-8-12-27(26)39(37,38)34-29(36)18-15-23-9-5-6-10-23/h7-8,11-14,16-17,19,23H,4-6,9-10,15,18,20H2,1-3H3,(H,34,36)

>  <InChI Key>
DDHDEBQSQARBLD-UHFFFAOYSA-N

