
 CHEMBL3958210

 65 69  0  0  0  0  0  0  0  0999 V2000
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   15.0671    8.9543    0.8631 N   0  0  0  0  0
   15.6698   10.2548    1.1527 C   0  0  0  0  0
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   16.4313    9.3991    3.3894 C   0  0  0  0  0
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   16.5036    7.0258    3.7203 O   0  0  0  0  0
    9.7146   -3.5115   -2.0196 C   0  0  0  0  0
   10.4565   -4.3846   -1.8604 N   0  0  0  0  0
    6.8305   -5.6568   -4.1976 H   0  0  0  0  0
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    4.4188   -4.4482   -1.6837 H   0  0  0  0  0
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    4.3593   -2.7658   -2.1345 H   0  0  0  0  0
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    6.6729    0.7982   -2.7077 H   0  0  0  0  0
    5.6570   -1.3638   -2.8008 H   0  0  0  0  0
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   11.4138    7.2077    0.0850 H   0  0  0  0  0
   10.8645    8.2664   -1.2021 H   0  0  0  0  0
   12.9145    8.0758   -2.3981 H   0  0  0  0  0
   15.0834    5.9409   -2.6197 H   0  0  0  0  0
   15.0428    3.5589   -3.3250 H   0  0  0  0  0
   12.9530    2.2627   -3.2099 H   0  0  0  0  0
   14.4751    6.8859   -0.3825 H   0  0  0  0  0
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   15.0651    6.9010    1.4423 H   0  0  0  0  0
   15.9575    6.2204    3.7104 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3958210

>  <PubChem CID>
58344619

>  <Formula>
C27H29N5O4

>  <Molecular Weight>
487.560000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CCC(C4=CC=C3)NC(=O)N5CCCC(C5)O)C#N

>  <Isomeric SMILES>
CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CC[C@@H](C4=CC=C3)NC(=O)N5CCC[C@H](C5)O)C#N

>  <InChI Std. ID>
InChI=1S/C27H29N5O4/c1-16(2)35-24-11-8-17(13-18(24)14-28)26-30-25(31-36-26)22-7-3-6-21-20(22)9-10-23(21)29-27(34)32-12-4-5-19(33)15-32/h3,6-8,11,13,16,19,23,33H,4-5,9-10,12,15H2,1-2H3,(H,29,34)/t19-,23+/m1/s1

>  <InChI Key>
AGXOFTPHIOIAFM-XXBNENTESA-N

