diff --git "a/Liability/Nano Luciferase Interference.csv" "b/Liability/Nano Luciferase Interference.csv" new file mode 100644--- /dev/null +++ "b/Liability/Nano Luciferase Interference.csv" @@ -0,0 +1,4494 @@ +REGID_1,REGID_2,REGID_3,newSMILES_1,newSMILES_2,newSMILES_3,log_AC50_M,Efficacy,CC-v2,Outcome,InChIKey,ID,ROMol +NCGC00385453-01,,,C/C=C(\C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6OC(C)C(OC7OC(CO)C(O)C(O)C7O)C(OC)C6O)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C,,,,0.0,4.0,0,AACVPYUISGWNOU-UHFFFAOYSA-N,, +NCGC00160217-03,,,O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34,,,,0.0,4.0,0,AAGFPTSOPGCENQ-UHFFFAOYSA-N,, +NCGC00378720-01,,,COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1,,,,0.0,4.0,0,AAHNBILIYONQLX-UHFFFAOYSA-N,, +NCGC00385056-01,,,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12,,,,0.0,4.0,0,AAHSTEUFCXJGIV-UHFFFAOYSA-N,, 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