diff --git "a/Liability/Firefly Luciferase Interference.csv" "b/Liability/Firefly Luciferase Interference.csv" new file mode 100644--- /dev/null +++ "b/Liability/Firefly Luciferase Interference.csv" @@ -0,0 +1,4500 @@ +REGID_1,REGID_2,REGID_3,newSMILES_1,newSMILES_2,newSMILES_3,log_AC50_M,Efficacy,CC-v2,Outcome,InChIKey,ID,ROMol +NCGC00263621-04,NCGC00387846-03, NCGC00345173-02,CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21,CCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21,CCNC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21,,0.0,4.0,0,AAAQFGUYHFJNHI-UHFFFAOYSA-N,, +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,, 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