
 CHEMBL3799923

 77 79  0  0  0  0  0  0  0  0999 V2000
    1.7576   -0.0211    1.5509 C   0  0  0  0  0
    2.3497   -0.1295    0.1507 C   0  0  0  0  0
    2.7078    1.2020   -0.4700 C   0  0  0  0  0
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    3.2191    3.6133   -1.8286 C   0  0  0  0  0
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    3.9819    1.4667   -1.0013 C   0  0  0  0  0
    4.9791    0.5454   -0.7839 O   0  0  0  0  0
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    5.7878   -2.4233    3.2847 C   0  0  0  0  0
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    2.4373    0.5061    2.2288 H   0  0  0  0  0
    1.6317   -0.6313   -0.5093 H   0  0  0  0  0
    3.2240   -0.7857    0.1962 H   0  0  0  0  0
    0.7325    2.0230   -0.1553 H   0  0  0  0  0
    3.4197    4.5440   -2.3576 H   0  0  0  0  0
    5.9076    2.1550    0.2491 H   0  0  0  0  0
    6.9694    0.9727   -0.4925 H   0  0  0  0  0
    5.1314    0.4083    1.8992 H   0  0  0  0  0
    7.4858   -1.1839    0.7210 H   0  0  0  0  0
    5.7820   -1.6812    0.6394 H   0  0  0  0  0
    7.6374   -1.7470    2.9299 H   0  0  0  0  0
    4.0431   -1.6816    2.2497 H   0  0  0  0  0
    3.6830   -2.7589    3.5922 H   0  0  0  0  0
    4.5334   -4.4725    2.3459 H   0  0  0  0  0
    7.0481    0.5568    3.0791 H   0  0  0  0  0
    5.9920    1.9398   -2.7776 H   0  0  0  0  0
    6.2113    3.4267   -1.8152 H   0  0  0  0  0
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   -2.6075    8.5983    3.5906 H   0  0  0  0  0
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   -4.7091    5.6397    5.7096 H   0  0  0  0  0
   -5.3710    7.2741    5.6600 H   0  0  0  0  0
   -3.4938    8.0379    7.1456 H   0  0  0  0  0
   -2.8536    6.3951    7.2083 H   0  0  0  0  0
   -5.5509    4.9189    7.5873 H   0  0  0  0  0
   -5.5937    5.1446    9.3186 H   0  0  0  0  0
   -4.0615    4.7058    8.5369 H   0  0  0  0  0
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  1  2  1  0  0  0
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  2  3  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3799923

>  <PubChem CID>
127048100

>  <Formula>
C27H39N5O5S

>  <Molecular Weight>
545.699000

>  <IUPAC Name>
N-[(2S)-3-[4-[5-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCC1=CC(=CC(=C1OCC(CNC(=O)CO)O)C)C2=NOC(=N2)C3=CC(=C(S3)CN(C)CCN(C)C)C

>  <Isomeric SMILES>
CCC1=CC(=CC(=C1OC[C@H](CNC(=O)CO)O)C)C2=NOC(=N2)C3=CC(=C(S3)CN(C)CCN(C)C)C

>  <InChI Std. ID>
InChI=1S/C27H39N5O5S/c1-7-19-12-20(10-18(3)25(19)36-16-21(34)13-28-24(35)15-33)26-29-27(37-30-26)22-11-17(2)23(38-22)14-32(6)9-8-31(4)5/h10-12,21,33-34H,7-9,13-16H2,1-6H3,(H,28,35)/t21-/m0/s1

>  <InChI Key>
AOFRCBZSANQULA-NRFANRHFSA-N

