
 CHEMBL3901430

 68 72  0  0  0  0  0  0  0  0999 V2000
    6.9606   -4.8265   -0.3930 C   0  0  0  0  0
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   17.4558   10.9103    1.7205 N   0  0  0  0  0
   17.5114    9.9902    2.8603 C   0  0  0  0  0
   18.3564   10.7621    3.8553 C   0  0  0  0  0
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    5.4696   -3.2741   -0.2378 H   0  0  0  0  0
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    6.0546   -1.4669   -0.7503 H   0  0  0  0  0
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   10.8658    8.4960   -1.4890 H   0  0  0  0  0
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   15.1359    5.9519   -2.2177 H   0  0  0  0  0
   15.1375    3.4841   -2.2177 H   0  0  0  0  0
   13.0830    2.2272   -1.6774 H   0  0  0  0  0
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   15.4441    9.0421    1.3504 H   0  0  0  0  0
   14.8479   10.6054    0.7230 H   0  0  0  0  0
   17.0600   11.0138   -0.3411 H   0  0  0  0  0
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   20.3495   10.9661    3.0385 H   0  0  0  0  0
   18.8237   12.4167    1.1068 H   0  0  0  0  0
   19.4513   10.7620    0.9682 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3901430

>  <PubChem CID>
58344899

>  <Formula>
C27H31N5O4S

>  <Molecular Weight>
521.636000

>  <IUPAC Name>
N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-2-pyrrolidin-1-ylethanesulfonamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CCC(C4=CC=C3)NS(=O)(=O)CCN5CCCC5)C#N

>  <Isomeric SMILES>
CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CC[C@H](C4=CC=C3)NS(=O)(=O)CCN5CCCC5)C#N

>  <InChI Std. ID>
InChI=1S/C27H31N5O4S/c1-18(2)35-25-11-8-19(16-20(25)17-28)27-29-26(30-36-27)23-7-5-6-22-21(23)9-10-24(22)31-37(33,34)15-14-32-12-3-4-13-32/h5-8,11,16,18,24,31H,3-4,9-10,12-15H2,1-2H3/t24-/m1/s1

>  <InChI Key>
AEAGOICXHIPXLU-XMMPIXPASA-N

