
 CHEMBL367444

 77 81  0  0  0  0  0  0  0  0999 V2000
    4.5339    8.9367    5.5609 C   0  0  0  0  0
    3.8363    7.5913    5.3484 C   0  0  0  0  0
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    5.6222    8.8342    5.4866 H   0  0  0  0  0
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    1.8779    8.4963    4.9538 H   0  0  0  0  0
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    1.8091    6.7867    5.4219 H   0  0  0  0  0
    6.0398    6.1128    4.6727 H   0  0  0  0  0
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    2.4690    7.7568    2.8897 H   0  0  0  0  0
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    8.7626    8.4415   -4.7841 H   0  0  0  0  0
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    7.8256   12.3040    0.0500 H   0  0  0  0  0
    6.8771   12.8950   -2.1061 H   0  0  0  0  0
    7.6860   11.5825   -2.9220 H   0  0  0  0  0
    9.8843   12.5365   -2.5562 H   0  0  0  0  0
    9.2429   13.7420   -1.4183 H   0  0  0  0  0
    7.9005   14.6569   -3.3451 H   0  0  0  0  0
   12.4983   16.8901   -3.4218 H   0  0  0  0  0
   12.4511   18.5450   -1.3388 H   0  0  0  0  0
   10.1649   18.3474   -0.0394 H   0  0  0  0  0
    3.2477   10.2789    1.1555 H   0  0  0  0  0
    1.4472   11.7611    0.3234 H   0  0  0  0  0
    1.0095   11.9265   -2.1125 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL367444

>  <PubChem CID>
9917706

>  <Formula>
C29H33N5O7S3

>  <Molecular Weight>
659.791000

>  <IUPAC Name>
N-[2-cyclopropyl-5-(2-methoxyphenoxy)-6-[3-(thiophen-2-ylsulfonylamino)propoxy]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC(C)C1=CN=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3CC3)OCCCNS(=O)(=O)C4=CC=CS4)OC5=CC=CC=C5OC

>  <Isomeric SMILES>
CC(C)C1=CN=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3CC3)OCCCNS(=O)(=O)C4=CC=CS4)OC5=CC=CC=C5OC

>  <InChI Std. ID>
InChI=1S/C29H33N5O7S3/c1-19(2)21-13-14-24(30-18-21)43(35,36)34-28-26(41-23-9-5-4-8-22(23)39-3)29(33-27(32-28)20-11-12-20)40-16-7-15-31-44(37,38)25-10-6-17-42-25/h4-6,8-10,13-14,17-20,31H,7,11-12,15-16H2,1-3H3,(H,32,33,34)

>  <InChI Key>
AEDJOIBTFWFFLB-UHFFFAOYSA-N

